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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

MP3/6-31+G**

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 3345 3113   10 A1   3103  
2 A1 3335 3103   22 A1   3081  
3 A1 3290 3062   67 A1   2995  
4 A1 1660 1545   -11 A1   1556  
5 A1 1460 1359   -17 A1   1376 authors label as uncertain
6 A1 1228 1143   -224 A1   1367  
7 A1 1147 1067   -96 A1   1163  
8 A1 1017 946   -144 A1   1090  
9 A1 945 879   -93 A1   972  
10 A1 793 738   -258 A1   996  
11 A1 709 660   4 A1   656  
12 A2 1169 1088   -6 A2   1094 authors label as uncertain
13 A2 943 877   -33 A2   910  
14 A2 890 828   28 A2   800 authors label as uncertain
15 A2 821 764   -10 A2   774 authors label as uncertain
16 A2 550 512   -24 A2   536  
17 B1 3316 3086   -0 B1   3086  
18 B1 1168 1087   -14 B1   1101 authors label as uncertain
19 B1 1030 958   197 B1   761 authors label as uncertain
20 B1 784 729   -13 B1   742  
21 B1 647 602   -26 B1   628  
22 B1 520 484   -16 B1   500  
23 B2 3320 3089   4 B2   3085  
24 B2 3290 3062   -9 B2   3071  
25 B2 1390 1294   -21 B2   1315  
26 B2 1322 1230   -11 B2   1241  
27 B2 1271 1183   -1 B2   1184  
28 B2 1025 953   -22 B2   975 authors label as uncertain
29 B2 885 824   -26 B2   850  
30 B2 845 786   -26 B2   812  
The calculated vibrational frequencies were scaled by 0.9305

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.