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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

QCISD/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 3319 3125   22 A1   3103  
2 A1 3312 3118   37 A1   3081  
3 A1 3263 3071   76 A1   2995  
4 A1 1658 1561   5 A1   1556  
5 A1 1462 1376   0 A1   1376 authors label as uncertain
6 A1 1230 1158   -209 A1   1367  
7 A1 1145 1078   -85 A1   1163  
8 A1 1014 955   -135 A1   1090  
9 A1 947 892   -80 A1   972  
10 A1 794 747   -249 A1   996  
11 A1 718 676   20 A1   656  
12 A2 1167 1099   5 A2   1094 authors label as uncertain
13 A2 943 887   -23 A2   910  
14 A2 880 828   28 A2   800 authors label as uncertain
15 A2 825 777   3 A2   774 authors label as uncertain
16 A2 545 513   -23 A2   536  
17 B1 3295 3102   16 B1   3086  
18 B1 1169 1100   -1 B1   1101 authors label as uncertain
19 B1 1035 974   213 B1   761 authors label as uncertain
20 B1 788 742   0 B1   742  
21 B1 651 613   -15 B1   628  
22 B1 523 493   -7 B1   500  
23 B2 3294 3101   16 B2   3085  
24 B2 3262 3071   -0 B2   3071  
25 B2 1389 1307   -8 B2   1315  
26 B2 1323 1246   5 B2   1241  
27 B2 1271 1196   12 B2   1184  
28 B2 1021 961   -14 B2   975 authors label as uncertain
29 B2 883 831   -19 B2   850  
30 B2 841 791   -21 B2   812  
The calculated vibrational frequencies were scaled by 0.9414

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.