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Compare vibrational frequencies in CCCBDB for C2H4F2 (1,2-difluoroethane)

CCD/3-21G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 Ag 3076 2943   -31 Ag   2974  
2 Ag 1605 1536           
3 Ag 1494 1429           
4 Ag 1089 1041           
5 Ag 1052 1006   -46 Ag   1052  
6 Ag 440 420   -37 Ag   457  
7 Au 3136 3000           
8 Au 1252 1198           
9 Au 860 823           
10 Au 122 117   -0 Au   117  
11 Bg 3111 2975           
12 Bg 1357 1298           
13 Bg 1197 1145           
14 Bu 3084 2950           
15 Bu 1620 1549           
16 Bu 1408 1347           
17 Bu 1105 1057           
18 Bu 240 229   -66 Bu   295  
The calculated vibrational frequencies were scaled by 0.9565

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.