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Compare vibrational frequencies in CCCBDB for C6H6 (Trimethylenecycopropane)

MP2=FULL/3-21G*

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' 3165 3001   1 A1'   3000  
2 A1' 1849 1753   -47 A1'   1800  
3 A1' 1549 1469   47 A1'   1422  
4 A1' 745 706   -73 A1'   779  
5 A1" 777 736           
6 A2' 3249 3080           
7 A2' 1143 1083           
8 A2' 528 501           
9 A2" 916 868   -17 A2"   885  
10 A2" 192 182   -30 A2"   212  
11 E' 3250 3081   -14 E'   3095  
12 E' 3164 3000   6 E'   2994  
13 E' 1672 1585   -35 E'   1620  
14 E' 1513 1435   37 E'   1398  
15 E' 1170 1109   1 E'   1108  
16 E' 761 722   -57 E'   779  
17 E' 231 219   -16 E'   235  
18 E" 907 860   -13 E"   873  
19 E" 767 728           
20 E" 271 257   -83 E"   340  
The calculated vibrational frequencies were scaled by 0.948

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.