vibrations

Table 649. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source MOLCAS log
idvibrations
nameVibrational frequencies
pattern\s*Harmonic\sfrequencies\sin\scm-1\s*
endPattern.*[0-9]$\s*$\s*$\s*
endPattern2~
endOffset1
xml:basemodules/vibrations.xml


Input. 

 Harmonic frequencies in cm-1

 IR Intensities in km/mol

                        1         2         3         4         5         6
 
     Frequency:        72.78    409.43    524.37    555.29    641.43    819.00                                          
 
     Intensity:    0.445E+00 0.572E+01 0.237E+02 0.288E+02 0.780E+02 0.863E+01
 
     C1         x   -0.00036   0.01676   0.00922  -0.06545   0.00611   0.05350
     C1         y   -0.00523   0.07362   0.09809   0.00999   0.06763   0.04613
     C1         z    0.00689   0.05104  -0.14429   0.00319  -0.09816   0.03567
     C2         x   -0.00002   0.03023  -0.00153  -0.12629   0.00073  -0.15937
     C2         y   -0.00224  -0.09438  -0.00662  -0.01401   0.01571   0.00571
     C2         z    0.00320  -0.06215   0.00953  -0.01755  -0.02267  -0.00570
     O3         x   -0.00252  -0.12904  -0.00019   0.05095  -0.00413   0.06342
     O3         y   -0.02547   0.02459  -0.00523   0.07938  -0.05042  -0.09906
     O3         z    0.03868   0.00851   0.00809   0.05714   0.07168  -0.06361
     O4         x    0.00245   0.09257  -0.00201   0.11575  -0.00280   0.04433
     O4         y    0.02740   0.03252  -0.02736  -0.08837  -0.03097   0.07418
     O4         z   -0.04100   0.02797   0.03992  -0.05271   0.04666   0.05258
     H5         x    0.02513   0.17571  -0.29537  -0.09568  -0.19678  -0.14680
     H5         y    0.57220  -0.18407  -0.03671  -0.02754  -0.03884   0.00077
     H5         z    0.02154  -0.10646   0.09122  -0.02678   0.03233  -0.01062
     H6         x    0.00722   0.17940   0.27979  -0.09828   0.19062  -0.15174
     H6         y   -0.22416  -0.17779  -0.08828  -0.02842  -0.02814  -0.00167
     H6         z   -0.52660  -0.11702   0.09331  -0.02441   0.06543  -0.01336
     H7         x   -0.02637  -0.23134  -0.01011  -0.18570  -0.00470  -0.23333
     H7         y   -0.28924  -0.17912  -0.11195  -0.03104  -0.05092  -0.01249
     H7         z    0.42173  -0.13572   0.16413  -0.03427   0.07502  -0.02470
     H8         x   -0.00025  -0.10455  -0.03102   0.01698   0.03944   0.08236
     H8         y   -0.00064  -0.11830  -0.33493   0.27766   0.41734  -0.20899
     H8         z    0.00002  -0.08736   0.49400   0.18610  -0.61223  -0.13314
 
 
                        7         8         9        10        11        12
 
     Frequency:       955.57   1025.37   1147.68   1285.43   1355.42   1430.75                                          
 
     Intensity:    0.902E+02 0.679E+01 0.198E+03 0.259E+02 0.388E+02 0.172E+02
 
     C1         x   -0.07860   0.00786  -0.10180   0.13030   0.05985  -0.02575
     C1         y    0.03725   0.08146   0.07349  -0.09468  -0.04594   0.00412
     C1         z    0.01875  -0.11933   0.04463  -0.05641  -0.02724  -0.00228
     C2         x    0.03713  -0.00639   0.04075   0.00691  -0.13520  -0.01591
     C2         y    0.09647  -0.07200  -0.06547   0.01920   0.00204   0.04256
     C2         z    0.06960   0.10288  -0.04263   0.01368  -0.00745   0.02086
     O3         x    0.03922  -0.00157  -0.00212  -0.05821  -0.02097   0.00316
     O3         y   -0.06986  -0.01001  -0.08437  -0.01030   0.00113  -0.00077
     O3         z   -0.04498   0.01584  -0.05779  -0.01061  -0.00070   0.00004
     O4         x   -0.02185  -0.00139   0.04106   0.00154   0.00059   0.01517
     O4         y   -0.02093  -0.01600   0.03639   0.04481   0.01898   0.01172
     O4         z   -0.01556   0.02370   0.02683   0.03059   0.01284   0.00920
     H5         x    0.34006   0.45804  -0.08066  -0.17891   0.46626  -0.07424
     H5         y   -0.17098   0.12508   0.13493  -0.09940   0.05872  -0.63483
     H5         z   -0.03094  -0.03073   0.00672   0.04833  -0.15737  -0.00778
     H6         x    0.33869  -0.44893  -0.08829  -0.17054   0.44497  -0.11599
     H6         y   -0.11074   0.01223   0.05987   0.02101  -0.15205  -0.17133
     H6         z   -0.12236  -0.16478   0.11582  -0.12468   0.15222  -0.54171
     H7         x   -0.45218   0.02054   0.36221  -0.25858   0.34749   0.38907
     H7         y   -0.06737   0.16150   0.03989  -0.06661   0.14714   0.10335
     H7         z   -0.07564  -0.23312   0.05396  -0.06050   0.12522   0.19764
     H8         x   -0.00837  -0.00011  -0.08437  -0.12635  -0.03808   0.00630
     H8         y    0.19783   0.00140   0.43133   0.49610   0.14971  -0.02689
     H8         z    0.13778  -0.00320   0.29106   0.32856   0.10034  -0.01604
 
 
                       13        14        15        16        17        18
 
     Frequency:      1435.27   1744.19   2963.96   3037.74   3088.44   3581.48                                          
 
     Intensity:    0.909E+01 0.339E+03 0.258E+01 0.425E+01 0.496E+01 0.533E+02
 
     C1         x    0.00390   0.14546   0.00044   0.00012  -0.00127  -0.00321
     C1         y    0.01340   0.14143  -0.00093   0.00070  -0.00215   0.00081
     C1         z   -0.02054   0.10564  -0.00068  -0.00090  -0.00154   0.00044
     C2         x    0.00471  -0.02052  -0.04457   0.00493   0.01344   0.00098
     C2         y    0.02404  -0.00807  -0.01302   0.04854  -0.07260   0.00025
     C2         z   -0.04496  -0.00713  -0.01247  -0.07136  -0.04836   0.00026
     O3         x   -0.00034  -0.01160  -0.00004  -0.00001  -0.00029  -0.05873
     O3         y   -0.00112  -0.01204  -0.00006  -0.00005   0.00022  -0.00447
     O3         z    0.00227  -0.00901  -0.00003   0.00007   0.00013  -0.00680
     O4         x   -0.00171  -0.07941   0.00037  -0.00003   0.00036   0.00003
     O4         y   -0.00246  -0.09461   0.00056   0.00006   0.00078  -0.00066
     O4         z    0.00083  -0.06939   0.00043  -0.00017   0.00056  -0.00050
     H5         x    0.34077  -0.04373   0.15371   0.17901   0.07687   0.00001
     H5         y   -0.24732  -0.04180  -0.03692  -0.01811  -0.03251  -0.00001
     H5         z   -0.12853   0.00253   0.60621   0.64483   0.27478  -0.00148
     H6         x   -0.32574  -0.04162   0.20486  -0.23672   0.10514   0.00010
     H6         y    0.27805  -0.00828   0.53407  -0.58716   0.24645  -0.00173
     H6         z    0.29037  -0.04246  -0.23307   0.23165  -0.12375   0.00001
     H7         x   -0.08463   0.07209   0.15961  -0.00179  -0.32938  -0.00084
     H7         y   -0.41348   0.02633  -0.33961   0.01943   0.65951  -0.00087
     H7         z    0.56004   0.02545  -0.22331  -0.01526   0.43167  -0.00085
     H8         x   -0.00021  -0.02996   0.00203  -0.00006   0.00140   0.95871
     H8         y   -0.00628   0.12849   0.00051  -0.00059   0.00062   0.07150
     H8         z    0.00892   0.08584   0.00049   0.00078   0.00046   0.10974
 
 
 	
	

Output text. 

<comment class="example.output" id="vibrations">
		 <module cmlx:templateRef="vibrations">
            <array dataType="xsd:string" dictRef="m:label" size="8">C1 C2 O3 O4 H5 H6 H7 H8</array>
            <array dataType="xsd:string" dictRef="cc:frequency" size="18">72.78 409.43 524.37 555.29 641.43 819.00 955.57 1025.37 1147.68 1285.43 1355.42 1430.75 1435.27 1744.19 2963.96 3037.74 3088.44 3581.48</array>
            <array dataType="xsd:double" dictRef="cc:irintensity" size="18">0.445E+00 0.572E+01 0.237E+02 0.288E+02 0.780E+02 0.863E+01 0.902E+02 0.679E+01 0.198E+03 0.259E+02 0.388E+02 0.172E+02 0.909E+01 0.339E+03 0.258E+01 0.425E+01 0.496E+01 0.533E+02</array>
            <matrix cols="24" dataType="xsd:double" dictRef="cc:displacement" rows="18">-0.00036 -0.00523 0.00689 -0.00002 -0.00224 0.00320 -0.00252 -0.02547 0.03868 0.00245 0.02740 -0.04100 0.02513 0.57220 0.02154 0.00722 -0.22416 -0.52660 -0.02637 -0.28924 0.42173 -0.00025 -0.00064 0.00002 0.01676 0.07362 0.05104 0.03023 -0.09438 -0.06215 -0.12904 0.02459 0.00851 0.09257 0.03252 0.02797 0.17571 -0.18407 -0.10646 0.17940 -0.17779 -0.11702 -0.23134 -0.17912 -0.13572 -0.10455 -0.11830 -0.08736 0.00922 0.09809 -0.14429 -0.00153 -0.00662 0.00953 -0.00019 -0.00523 0.00809 -0.00201 -0.02736 0.03992 -0.29537 -0.03671 0.09122 0.27979 -0.08828 0.09331 -0.01011 -0.11195 0.16413 -0.03102 -0.33493 0.49400 -0.06545 0.00999 0.00319 -0.12629 -0.01401 -0.01755 0.05095 0.07938 0.05714 0.11575 -0.08837 -0.05271 -0.09568 -0.02754 -0.02678 -0.09828 -0.02842 -0.02441 -0.18570 -0.03104 -0.03427 0.01698 0.27766 0.18610 0.00611 0.06763 -0.09816 0.00073 0.01571 -0.02267 -0.00413 -0.05042 0.07168 -0.00280 -0.03097 0.04666 -0.19678 -0.03884 0.03233 0.19062 -0.02814 0.06543 -0.00470 -0.05092 0.07502 0.03944 0.41734 -0.61223 0.05350 0.04613 0.03567 -0.15937 0.00571 -0.00570 0.06342 -0.09906 -0.06361 0.04433 0.07418 0.05258 -0.14680 0.00077 -0.01062 -0.15174 -0.00167 -0.01336 -0.23333 -0.01249 -0.02470 0.08236 -0.20899 -0.13314 -0.07860 0.03725 0.01875 0.03713 0.09647 0.06960 0.03922 -0.06986 -0.04498 -0.02185 -0.02093 -0.01556 0.34006 -0.17098 -0.03094 0.33869 -0.11074 -0.12236 -0.45218 -0.06737 -0.07564 -0.00837 0.19783 0.13778 0.00786 0.08146 -0.11933 -0.00639 -0.07200 0.10288 -0.00157 -0.01001 0.01584 -0.00139 -0.01600 0.02370 0.45804 0.12508 -0.03073 -0.44893 0.01223 -0.16478 0.02054 0.16150 -0.23312 -0.00011 0.00140 -0.00320 -0.10180 0.07349 0.04463 0.04075 -0.06547 -0.04263 -0.00212 -0.08437 -0.05779 0.04106 0.03639 0.02683 -0.08066 0.13493 0.00672 -0.08829 0.05987 0.11582 0.36221 0.03989 0.05396 -0.08437 0.43133 0.29106 0.13030 -0.09468 -0.05641 0.00691 0.01920 0.01368 -0.05821 -0.01030 -0.01061 0.00154 0.04481 0.03059 -0.17891 -0.09940 0.04833 -0.17054 0.02101 -0.12468 -0.25858 -0.06661 -0.06050 -0.12635 0.49610 0.32856 0.05985 -0.04594 -0.02724 -0.13520 0.00204 -0.00745 -0.02097 0.00113 -0.00070 0.00059 0.01898 0.01284 0.46626 0.05872 -0.15737 0.44497 -0.15205 0.15222 0.34749 0.14714 0.12522 -0.03808 0.14971 0.10034 -0.02575 0.00412 -0.00228 -0.01591 0.04256 0.02086 0.00316 -0.00077 0.00004 0.01517 0.01172 0.00920 -0.07424 -0.63483 -0.00778 -0.11599 -0.17133 -0.54171 0.38907 0.10335 0.19764 0.00630 -0.02689 -0.01604 0.00390 0.01340 -0.02054 0.00471 0.02404 -0.04496 -0.00034 -0.00112 0.00227 -0.00171 -0.00246 0.00083 0.34077 -0.24732 -0.12853 -0.32574 0.27805 0.29037 -0.08463 -0.41348 0.56004 -0.00021 -0.00628 0.00892 0.14546 0.14143 0.10564 -0.02052 -0.00807 -0.00713 -0.01160 -0.01204 -0.00901 -0.07941 -0.09461 -0.06939 -0.04373 -0.04180 0.00253 -0.04162 -0.00828 -0.04246 0.07209 0.02633 0.02545 -0.02996 0.12849 0.08584 0.00044 -0.00093 -0.00068 -0.04457 -0.01302 -0.01247 -0.00004 -0.00006 -0.00003 0.00037 0.00056 0.00043 0.15371 -0.03692 0.60621 0.20486 0.53407 -0.23307 0.15961 -0.33961 -0.22331 0.00203 0.00051 0.00049 0.00012 0.00070 -0.00090 0.00493 0.04854 -0.07136 -0.00001 -0.00005 0.00007 -0.00003 0.00006 -0.00017 0.17901 -0.01811 0.64483 -0.23672 -0.58716 0.23165 -0.00179 0.01943 -0.01526 -0.00006 -0.00059 0.00078 -0.00127 -0.00215 -0.00154 0.01344 -0.07260 -0.04836 -0.00029 0.00022 0.00013 0.00036 0.00078 0.00056 0.07687 -0.03251 0.27478 0.10514 0.24645 -0.12375 -0.32938 0.65951 0.43167 0.00140 0.00062 0.00046 -0.00321 0.00081 0.00044 0.00098 0.00025 0.00026 -0.05873 -0.00447 -0.00680 0.00003 -0.00066 -0.00050 0.00001 -0.00001 -0.00148 0.00010 -0.00173 0.00001 -0.00084 -0.00087 -0.00085 0.95871 0.07150 0.10974</matrix>
         </module>
	</comment>