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Compare vibrational frequencies in CCCBDB for CH2ClCH2Cl (Ethane, 1,2-dichloro-)

B3LYP/6-31G

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 3147 3028   71 Ag   2957  
2 Ag 1532 1474   29 Ag   1445  
3 Ag 1343 1292   -12 Ag   1304  
4 Ag 1089 1047   -5 Ag   1052  
5 Ag 687 661   -93 Ag   754  
6 Ag 280 270   -30 Ag   300  
7 Au 3241 3118   113 Au   3005  
8 Au 1140 1097   -26 Au   1123  
9 Au 803 773   -0 Au   773  
10 Au 110 106   -17 Au   123  
11 Bg 3217 3095   90 Bg   3005  
12 Bg 1316 1266   2 Bg   1264  
13 Bg 1006 968   -21 Bg   989  
14 Bu 3155 3035   52 Bu   2983  
15 Bu 1533 1475   14 Bu   1461  
16 Bu 1277 1229   -3 Bu   1232  
17 Bu 645 620   -108 Bu   728  
18 Bu 203 196   -26 Bu   222  
The calculated vibrational frequencies were scaled by 0.962

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.