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Compare vibrational frequencies in CCCBDB for CHF2CHF2 (1,1,2,2-tetrafluoroethane)

B3PW91/STO-3G

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 3171 2806   -198 Ag   3004  
2 Ag 1460 1292   -151 Ag   1443  
3 Ag 1157 1024   -121 Ag   1145  
4 Ag 1006 890   -207 Ag   1097  
5 Ag 592 524   -99 Ag   623  
6 Ag 313 277   -84 Ag   361  
7 Au 1418 1255   -76 Au   1331  
8 Au 1228 1087   -57 Au   1144  
9 Au 156 138   -72 Au   210  
10 Au 24 21   -61 Au   82  
11 Bg 1464 1295   -67 Bg   1362  
12 Bg 1221 1081   -2 Bg   1083  
13 Bg 437 387   -92 Bg   479  
14 Bu 3181 2815   -180 Bu   2995  
15 Bu 1330 1177   -132 Bu   1309  
16 Bu 1175 1040   -88 Bu   1127  
17 Bu 500 443   -99 Bu   542  
18 Bu 384 340   -73 Bu   413  
The calculated vibrational frequencies were scaled by 0.885

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.