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Compare vibrational frequencies in CCCBDB for C6H6 (Trimethylenecycopropane)

MP2/CEP-121G

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' 3087 3013   13 A1'   3000  
2 A1' 1820 1776   -24 A1'   1800  
3 A1' 1489 1453   31 A1'   1422  
4 A1' 732 715   -64 A1'   779  
5 A1" 721 704           
6 A2' 3197 3120           
7 A2' 1075 1050           
8 A2' 457 446           
9 A2" 703 686   -199 A2"   885  
10 A2" 150 146   -66 A2"   212  
11 E' 3198 3121   26 E'   3095  
12 E' 3086 3012   18 E'   2994  
13 E' 1611 1572   -48 E'   1620  
14 E' 1450 1415   17 E'   1398  
15 E' 1130 1103   -5 E'   1108  
16 E' 753 735   -44 E'   779  
17 E' 213 208   -27 E'   235  
18 E" 757 739   -134 E"   873  
19 E" 609 594           
20 E" 124i 121i   -461 E"   340  
The calculated vibrational frequencies were scaled by 0.976

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.