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

BLYP/6-31G

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3052 80 Ag 2972  
2 Ag 1479 39 Ag 1440  
3 Ag 1239 -16 Ag 1255  
4 Ag 1048 -5 Ag 1053  
5 Ag 584 -76 Ag 660  
6 Ag 172 -18 Ag 190  
7 Au 3147 110 Au 3037  
8 Au 1057 -30 Au 1087  
9 Au 752 -1 Au 753  
10 Au 97 -21 Au 118  
11 Bg 3122 109 Bg 3013  
12 Bg 1265 10 Bg 1255  
13 Bg 888 -45 Bg 933  
14 Bu 3059 85 Bu 2974  
15 Bu 1475 34 Bu 1441  
16 Bu 1181 -5 Bu 1186  
17 Bu 524 -65 Bu 589  
18 Bu 169 -24 Bu 193  
The calculated vibrational frequencies were scaled by 0.9924

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.