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Compare vibrational frequencies in CCCBDB for CH2BrCH2Br (Ethane, 1,2-dibromo-)

PBEPBE/6-31G

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 3081 3038   66 Ag   2972  
2 Ag 1482 1461   21 Ag   1440  
3 Ag 1258 1241   -14 Ag   1255  
4 Ag 1082 1067   14 Ag   1053  
5 Ag 618 609   -51 Ag   660  
6 Ag 181 179   -11 Ag   190  
7 Au 3180 3136   99 Au   3037  
8 Au 1078 1063   -24 Au   1087  
9 Au 757 747   -6 Au   753  
10 Au 102 100   -18 Au   118  
11 Bg 3155 3111   98 Bg   3013  
12 Bg 1278 1260   5 Bg   1255  
13 Bg 906 893   -40 Bg   933  
14 Bu 3089 3046   72 Bu   2974  
15 Bu 1476 1456   15 Bu   1441  
16 Bu 1198 1182   -4 Bu   1186  
17 Bu 559 551   -38 Bu   589  
18 Bu 174 172   -21 Bu   193  
The calculated vibrational frequencies were scaled by 0.9862

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.