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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

B3LYP/SDD

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 3282 3155   52 A1   3103  
2 A1 3272 3145   64 A1   3081  
3 A1 3230 3105   110 A1   2995  
4 A1 1604 1542   -14 A1   1556  
5 A1 1384 1331   -45 A1   1376 authors label as uncertain
6 A1 1188 1142   -225 A1   1367  
7 A1 1116 1073   -90 A1   1163  
8 A1 1002 964   -126 A1   1090  
9 A1 903 868   -104 A1   972  
10 A1 779 749   -247 A1   996  
11 A1 712 684   28 A1   656  
12 A2 1130 1086   -8 A2   1094 authors label as uncertain
13 A2 949 913   3 A2   910  
14 A2 923 888   88 A2   800 authors label as uncertain
15 A2 739 711   -63 A2   774 authors label as uncertain
16 A2 541 520   -16 A2   536  
17 B1 3248 3123   37 B1   3086  
18 B1 1114 1071   -30 B1   1101 authors label as uncertain
19 B1 1030 990   229 B1   761 authors label as uncertain
20 B1 763 733   -9 B1   742  
21 B1 630 606   -22 B1   628  
22 B1 508 488   -12 B1   500  
23 B2 3247 3121   36 B2   3085  
24 B2 3228 3103   32 B2   3071  
25 B2 1342 1290   -25 B2   1315  
26 B2 1270 1221   -20 B2   1241  
27 B2 1198 1151   -33 B2   1184  
28 B2 997 959   -16 B2   975 authors label as uncertain
29 B2 864 830   -20 B2   850  
30 B2 821 790   -22 B2   812  
The calculated vibrational frequencies were scaled by 0.9613

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.