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

BLYP/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 3055 3031   59 Ag   2972  
2 Ag 1479 1467   27 Ag   1440  
3 Ag 1244 1234   -21 Ag   1255  
4 Ag 1035 1027   -26 Ag   1053  
5 Ag 611 606   -54 Ag   660  
6 Ag 178 176   -14 Ag   190  
7 Au 3138 3113   76 Au   3037  
8 Au 1062 1053   -34 Au   1087  
9 Au 745 739   -14 Au   753  
10 Au 98 98   -20 Au   118  
11 Bg 3116 3091   78 Bg   3013  
12 Bg 1262 1252   -3 Bg   1255  
13 Bg 904 897   -36 Bg   933  
14 Bu 3063 3038   64 Bu   2974  
15 Bu 1472 1461   20 Bu   1441  
16 Bu 1175 1166   -20 Bu   1186  
17 Bu 545 541   -48 Bu   589  
18 Bu 173 172   -21 Bu   193  
The calculated vibrational frequencies were scaled by 0.9919

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.