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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

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 3264 3143   40 A1   3103  
2 A1 3253 3132   51 A1   3081  
3 A1 3210 3091   96 A1   2995  
4 A1 1577 1519   -37 A1   1556  
5 A1 1397 1345   -31 A1   1376 authors label as uncertain
6 A1 1192 1147   -220 A1   1367  
7 A1 1112 1070   -93 A1   1163  
8 A1 990 953   -137 A1   1090  
9 A1 900 866   -106 A1   972  
10 A1 771 742   -254 A1   996  
11 A1 677 652   -4 A1   656  
12 A2 1125 1083   -11 A2   1094 authors label as uncertain
13 A2 893 860   -50 A2   910  
14 A2 855 823   23 A2   800 authors label as uncertain
15 A2 770 741   -33 A2   774 authors label as uncertain
16 A2 537 517   -19 A2   536  
17 B1 3235 3115   29 B1   3086  
18 B1 1122 1080   -21 B1   1101 authors label as uncertain
19 B1 994 957   196 B1   761 authors label as uncertain
20 B1 744 717   -25 B1   742  
21 B1 607 585   -43 B1   628  
22 B1 506 487   -13 B1   500  
23 B2 3239 3118   33 B2   3085  
24 B2 3210 3091   20 B2   3071  
25 B2 1343 1293   -22 B2   1315  
26 B2 1274 1227   -14 B2   1241  
27 B2 1218 1173   -11 B2   1184  
28 B2 992 955   -20 B2   975 authors label as uncertain
29 B2 862 830   -20 B2   850  
30 B2 820 790   -22 B2   812  
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.