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Compare vibrational frequencies in CCCBDB for C6H6 (Trimethylenecycopropane)

MP4/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 A1' 3160 3043   43 A1'   3000  
2 A1' 1850 1782   -18 A1'   1800  
3 A1' 1491 1436   14 A1'   1422  
4 A1' 778 749   -30 A1'   779  
5 A1' 715 689           
6 A2' 3254 3134           
7 A2' 1096 1056           
8 A2' 492 474           
9 A2" 652 628   -257 A2"   885  
10 A2" 65 62   -150 A2"   212  
11 E' 3255 3134   39 E'   3095  
12 E' 3159 3042   48 E'   2994  
13 E' 1651 1590   -30 E'   1620  
14 E' 1454 1400   2 E'   1398  
15 E' 1130 1088   -20 E'   1108  
16 E' 789 760   -19 E'   779  
17 E' 217 209   -26 E'   235  
18 E" 742 714   -159 E"   873  
19 E" 569 548           
20 E" 145i 139i   -479 E"   340  
The calculated vibrational frequencies were scaled by 0.9629

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.