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Compare vibrational frequencies in CCCBDB for C6H6 (Trimethylenecycopropane)

MP2/6-31G

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 A1' 3160 3024   24 A1'   3000  
2 A1' 1879 1798   -2 A1'   1800  
3 A1' 1526 1460   38 A1'   1422  
4 A1' 766 733   -46 A1'   779  
5 A1" 759 727           
6 A2' 3251 3111           
7 A2' 1130 1081           
8 A2' 525 502           
9 A2" 885 847   -38 A2"   885  
10 A2" 169 162   -50 A2"   212  
11 E' 3252 3112   17 E'   3095  
12 E' 3159 3022   28 E'   2994  
13 E' 1672 1600   -20 E'   1620  
14 E' 1490 1426   28 E'   1398  
15 E' 1158 1108   0 E'   1108  
16 E' 776 743   -36 E'   779  
17 E' 228 218   -17 E'   235  
18 E" 876 838   -35 E"   873  
19 E" 735 703           
20 E" 199 191   -149 E"   340  
The calculated vibrational frequencies were scaled by 0.9568

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.