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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

B1B95/aug-cc-pVDZ

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 3279 3141   38 A1   3103  
2 A1 3254 3117   36 A1   3081  
3 A1 3221 3085   90 A1   2995  
4 A1 1651 1581   25 A1   1556  
5 A1 1438 1378   2 A1   1376 authors label as uncertain
6 A1 1205 1155   -212 A1   1367  
7 A1 1114 1067   -96 A1   1163  
8 A1 994 952   -138 A1   1090  
9 A1 938 898   -74 A1   972  
10 A1 768 736   -260 A1   996  
11 A1 687 658   2 A1   656  
12 A2 1119 1072   -22 A2   1094 authors label as uncertain
13 A2 909 871   -39 A2   910  
14 A2 886 849   49 A2   800 authors label as uncertain
15 A2 811 776   2 A2   774 authors label as uncertain
16 A2 543 520   -16 A2   536  
17 B1 3234 3098   12 B1   3086  
18 B1 1130 1082   -19 B1   1101 authors label as uncertain
19 B1 990 948   187 B1   761 authors label as uncertain
20 B1 775 742   0 B1   742  
21 B1 640 613   -15 B1   628  
22 B1 506 484   -16 B1   500  
23 B2 3253 3116   31 B2   3085  
24 B2 3223 3087   16 B2   3071  
25 B2 1346 1289   -26 B2   1315  
26 B2 1283 1229   -12 B2   1241  
27 B2 1220 1169   -15 B2   1184  
28 B2 996 955   -20 B2   975 authors label as uncertain
29 B2 871 834   -16 B2   850  
30 B2 820 786   -26 B2   812  
The calculated vibrational frequencies were scaled by 0.9579

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.