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

BLYP/6-31G(2df,p)

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 3029 3012   40 Ag   2972  
2 Ag 1445 1437   -3 Ag   1440  
3 Ag 1236 1230   -25 Ag   1255  
4 Ag 1022 1016   -37 Ag   1053  
5 Ag 625 621   -39 Ag   660  
6 Ag 181 180   -10 Ag   190  
7 Au 3109 3092   55 Au   3037  
8 Au 1063 1057   -30 Au   1087  
9 Au 742 738   -15 Au   753  
10 Au 99 98   -20 Au   118  
11 Bg 3085 3068   55 Bg   3013  
12 Bg 1249 1242   -13 Bg   1255  
13 Bg 917 912   -21 Bg   933  
14 Bu 3038 3021   47 Bu   2974  
15 Bu 1445 1437   -4 Bu   1441  
16 Bu 1171 1164   -22 Bu   1186  
17 Bu 558 555   -34 Bu   589  
18 Bu 175 174   -19 Bu   193  
The calculated vibrational frequencies were scaled by 0.9945

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.