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

PBEPBE/TZVP

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 3043 3009   37 Ag   2972  
2 Ag 1439 1423   -17 Ag   1440  
3 Ag 1239 1225   -30 Ag   1255  
4 Ag 1051 1039   -14 Ag   1053  
5 Ag 631 624   -36 Ag   660  
6 Ag 181 179   -11 Ag   190  
7 Au 3128 3093   56 Au   3037  
8 Au 1064 1052   -35 Au   1087  
9 Au 744 735   -18 Au   753  
10 Au 102 100   -18 Au   118  
11 Bg 3104 3070   57 Bg   3013  
12 Bg 1246 1232   -23 Bg   1255  
13 Bg 911 901   -32 Bg   933  
14 Bu 3052 3018   44 Bu   2974  
15 Bu 1434 1418   -23 Bu   1441  
16 Bu 1172 1159   -27 Bu   1186  
17 Bu 567 560   -29 Bu   589  
18 Bu 171 169   -24 Bu   193  
The calculated vibrational frequencies were scaled by 0.9888

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.