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

PBEPBE/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 3050 3015   43 Ag   2972  
2 Ag 1445 1429   -11 Ag   1440  
3 Ag 1253 1239   -16 Ag   1255  
4 Ag 1055 1043   -10 Ag   1053  
5 Ag 646 639   -21 Ag   660  
6 Ag 186 184   -6 Ag   190  
7 Au 3137 3101   64 Au   3037  
8 Au 1080 1068   -19 Au   1087  
9 Au 748 739   -14 Au   753  
10 Au 127 126   8 Au   118  
11 Bg 3114 3079   66 Bg   3013  
12 Bg 1253 1238   -17 Bg   1255  
13 Bg 927 916   -17 Bg   933  
14 Bu 3058 3023   49 Bu   2974  
15 Bu 1440 1423   -18 Bu   1441  
16 Bu 1179 1166   -20 Bu   1186  
17 Bu 579 572   -17 Bu   589  
18 Bu 168 166   -27 Bu   193  
The calculated vibrational frequencies were scaled by 0.9886

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.