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

CCSD(T)/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 3159 3032   60 Ag   2972  
2 Ag 1526 1465   25 Ag   1440  
3 Ag 1338 1284   29 Ag   1255  
4 Ag 1092 1048   -5 Ag   1053  
5 Ag 688 660   0 Ag   660  
6 Ag 194 186   -4 Ag   190  
7 Au 3248 3117   80 Au   3037  
8 Au 1124 1078   -9 Au   1087  
9 Au 773 742   -11 Au   753  
10 Au 124 119   1 Au   118  
11 Bg 3227 3096   83 Bg   3013  
12 Bg 1312 1259   4 Bg   1255  
13 Bg 978 938   5 Bg   933  
14 Bu 3165 3038   64 Bu   2974  
15 Bu 1521 1460   19 Bu   1441  
16 Bu 1246 1195   9 Bu   1186  
17 Bu 607 582   -7 Bu   589  
18 Bu 176 169   -24 Bu   193  
The calculated vibrational frequencies were scaled by 0.9596

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.