adf.frequencyanalysis

ADF log

zeropoint
vibrations
intensities
thermochemistry

Table 71. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source ADF log
idadf.frequencyanalysis
nameFrequency analysis
pattern\s+\*\s+F\sR\sE\sQ\sU\sE\sN\sC\sY\s+A\sN\sA\sL\sY\sS\sI\sS\s+\*.*
endPattern\s*\d*\s*$\s\*{20,}.*$(\s*|\s*LOGFILE.*)
offset-1
endOffset2
repeat*
xml:basefrequencyanalysis/frequencyanalysis.xml


Comment. 

	                                 ******************************************
                                     *  F R E Q U E N C Y    A N A L Y S I S  *
                                     ******************************************
...


 Zero-Point Energy :      0.500175 a.u.
 ===================     13.610451 eV
 (imaginary frequencies were excluded from the summation) 
 ...
 
 ===========================
 Vibrations and Normal Modes  ***  (cartesian coordinates, NOT mass-weighted)  ***
 ===========================
  
 The headers on the normal mode eigenvectors below give the Frequency in cm-1
 (a negative value means an imaginary frequency, no output for (almost-)zero frequencies)


                       -28.256                        45.406                        54.750
              ------------------------      ------------------------      ------------------------
    1.C         -0.012   0.007  -0.020         0.041  -0.105  -0.038        -0.005  -0.030   0.101
    2.C         -0.004   0.034  -0.019         0.035  -0.097  -0.044         0.022  -0.037   0.100
    3.C         -0.019   0.001  -0.004         0.012  -0.113  -0.038        -0.023  -0.039   0.094
    4.C          0.010   0.043   0.000         0.012  -0.104  -0.038         0.022  -0.031   0.099
    5.C          0.009   0.029   0.012        -0.054  -0.129  -0.034        -0.011  -0.035   0.098
    6.C          0.013  -0.016  -0.022         0.029  -0.099  -0.038        -0.025  -0.028   0.091
    7.C         -0.014   0.051  -0.027         0.008  -0.086  -0.036         0.024  -0.034   0.095
    8.C         -0.026  -0.035  -0.003         0.039  -0.084  -0.047        -0.048  -0.056   0.074
    9.C          0.006   0.066   0.001         0.021  -0.076  -0.020         0.043  -0.007   0.095

...
    
 List of All Frequencies:


 Intensities
 ===========

               Frequency       Dipole Strength        Absorption Intensity (degeneracy not counted)
                 cm-1           1e-40 esu2 cm2          km/mole
              ----------          ----------          ----------
              -28.256192           39.676107           -0.281009
               45.405798           70.141843            0.798301
               54.750200          154.864558            2.125278
 ...
        
 ============================
 Statistical Thermal Analysis  ***  ideal gas assumed  ***
 ============================
  
 Pressure:                  1.000000 atm.
 Temperature:             300.000000 K



 Moments of Inertia (and direction vectors)
 ==========================================

       41342.8675      42584.1405      47497.7524
 ...
                          
 ***************************************************************************************************