vibrations

normal
spectrum

Table 513. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole control file
idvibrations
pattern\s*\u0024.*vibr.*
endPattern\s*\u0024((?!vibr).)*
endPattern3~
repeat*
xml:basevibrations/vibrations.xml


Comment. 

	$vibrational normal modes
  1 1   0.0620255999   0.0275995122  -0.0021577554  -0.0045023090  -0.0987973762
  1 2  -0.0041450350  -0.0423379158  -0.0176741626   0.0223413579  -0.0088204790
  1 3   0.0026579412  -0.0028291549   0.0268291327   0.0026526017   0.0014327176
  1 4   0.0027270842  -0.0072686360  -0.0002323333   0.0015336638   0.0566300676
  1 5   0.0334628967   0.0023545302   0.0032185684  -0.0274030238   0.0012100178
  ...
  
  $vibrational spectrum
#  mode     symmetry     wave number   IR intensity    selection rules
#                        cm**(-1)        km/mol         IR     RAMAN
     1                        0.00         0.00000        -       -
     2                        0.00         0.00000        -       -
     3                        0.00         0.00000        -       -
     4                        0.00         0.00000        -       -
     5                        0.00         0.00000        -       -
     6                        0.00         0.00000        -       -
     7        a              36.62         0.50306       YES     YES
     8        a              40.17         0.08176       YES     YES
     9        a              41.40         0.13467       YES     YES
    10        a              43.34         2.45364       YES     YES
    11        a              48.07         0.70156       YES     YES
    12        a              64.06         0.75864       YES     YES
  ...