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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

MP3=FULL/6-31G(2df,p)

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 3338 3338   235 A1   3103  
2 A1 3328 3328   247 A1   3081  
3 A1 3281 3281   286 A1   2995  
4 A1 1661 1661   105 A1   1556  
5 A1 1458 1458   82 A1   1376 authors label as uncertain
6 A1 1228 1228   -139 A1   1367  
7 A1 1147 1147   -16 A1   1163  
8 A1 1017 1017   -73 A1   1090  
9 A1 958 958   -14 A1   972  
10 A1 796 796   -200 A1   996  
11 A1 712 712   56 A1   656  
12 A2 1157 1157   63 A2   1094 authors label as uncertain
13 A2 944 944   34 A2   910  
14 A2 918 918   118 A2   800 authors label as uncertain
15 A2 846 846   72 A2   774 authors label as uncertain
16 A2 550 550   14 A2   536  
17 B1 3310 3310   224 B1   3086  
18 B1 1174 1174   73 B1   1101 authors label as uncertain
19 B1 1031 1031   270 B1   761 authors label as uncertain
20 B1 802 802   60 B1   742  
21 B1 674 674   46 B1   628  
22 B1 528 528   28 B1   500  
23 B2 3311 3311   226 B2   3085  
24 B2 3280 3280   209 B2   3071  
25 B2 1376 1376   61 B2   1315  
26 B2 1315 1315   74 B2   1241  
27 B2 1258 1258   74 B2   1184  
28 B2 1022 1022   47 B2   975 authors label as uncertain
29 B2 883 883   33 B2   850  
30 B2 841 841   29 B2   812  
The calculated vibrational frequencies were scaled by 1

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.