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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

mPW1PW91/6-31G**

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 3291 3131   28 A1   3103  
2 A1 3264 3106   25 A1   3081  
3 A1 3229 3073   78 A1   2995  
4 A1 1662 1581   25 A1   1556  
5 A1 1448 1378   2 A1   1376 authors label as uncertain
6 A1 1223 1164   -203 A1   1367  
7 A1 1131 1076   -87 A1   1163  
8 A1 1005 956   -134 A1   1090  
9 A1 939 894   -78 A1   972  
10 A1 784 746   -250 A1   996  
11 A1 710 675   19 A1   656  
12 A2 1138 1083   -11 A2   1094 authors label as uncertain
13 A2 927 882   -28 A2   910  
14 A2 905 861   61 A2   800 authors label as uncertain
15 A2 813 773   -1 A2   774 authors label as uncertain
16 A2 549 523   -13 A2   536  
17 B1 3245 3087   1 B1   3086  
18 B1 1145 1090   -11 B1   1101 authors label as uncertain
19 B1 1015 966   205 B1   761 authors label as uncertain
20 B1 786 748   6 B1   742  
21 B1 654 622   -6 B1   628  
22 B1 520 495   -5 B1   500  
23 B2 3265 3107   22 B2   3085  
24 B2 3231 3074   3 B2   3071  
25 B2 1362 1296   -19 B2   1315  
26 B2 1297 1234   -7 B2   1241  
27 B2 1238 1178   -6 B2   1184  
28 B2 1006 957   -18 B2   975 authors label as uncertain
29 B2 875 833   -17 B2   850  
30 B2 832 792   -20 B2   812  
The calculated vibrational frequencies were scaled by 0.9515

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.