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

B3LYP/CEP-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 3134 3035   63 Ag   2972  
2 Ag 1494 1447   7 Ag   1440  
3 Ag 1290 1249   -6 Ag   1255  
4 Ag 1071 1037   -16 Ag   1053  
5 Ag 619 600   -60 Ag   660  
6 Ag 175 170   -20 Ag   190  
7 Au 3240 3137   100 Au   3037  
8 Au 1091 1056   -31 Au   1087  
9 Au 777 752   -1 Au   753  
10 Au 99 96   -22 Au   118  
11 Bg 3214 3112   99 Bg   3013  
12 Bg 1277 1237   -18 Bg   1255  
13 Bg 945 915   -18 Bg   933  
14 Bu 3139 3040   66 Bu   2974  
15 Bu 1485 1438   -3 Bu   1441  
16 Bu 1230 1192   6 Bu   1186  
17 Bu 545 527   -62 Bu   589  
18 Bu 169 164   -29 Bu   193  
The calculated vibrational frequencies were scaled by 0.9684

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.