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

B1B95/6-31+G**

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 3145 3009   37 Ag   2972  
2 Ag 1496 1431   -9 Ag   1440  
3 Ag 1309 1252   -3 Ag   1255  
4 Ag 1093 1045   -8 Ag   1053  
5 Ag 688 658   -2 Ag   660  
6 Ag 194 185   -5 Ag   190  
7 Au 3233 3093   56 Au   3037  
8 Au 1125 1077   -10 Au   1087  
9 Au 767 733   -20 Au   753  
10 Au 130 124   6 Au   118  
11 Bg 3211 3072   59 Bg   3013  
12 Bg 1298 1241   -14 Bg   1255  
13 Bg 964 922   -11 Bg   933  
14 Bu 3153 3016   42 Bu   2974  
15 Bu 1490 1425   -16 Bu   1441  
16 Bu 1227 1174   -12 Bu   1186  
17 Bu 618 591   2 Bu   589  
18 Bu 171 163   -30 Bu   193  
The calculated vibrational frequencies were scaled by 0.9566

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.