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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

LSDA/6-311G*

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 3173 3121   18 A1   3103  
2 A1 3140 3089   8 A1   3081  
3 A1 3117 3066   71 A1   2995  
4 A1 1606 1580   24 A1   1556  
5 A1 1404 1381   5 A1   1376 authors label as uncertain
6 A1 1180 1160   -207 A1   1367  
7 A1 1086 1068   -95 A1   1163  
8 A1 976 960   -130 A1   1090  
9 A1 919 904   -68 A1   972  
10 A1 752 740   -256 A1   996  
11 A1 661 651   -5 A1   656  
12 A2 1073 1056   -38 A2   1094 authors label as uncertain
13 A2 869 855   -55 A2   910  
14 A2 842 828   28 A2   800 authors label as uncertain
15 A2 780 767   -7 A2   774 authors label as uncertain
16 A2 539 530   -6 A2   536  
17 B1 3118 3067   -19 B1   3086  
18 B1 1086 1068   -33 B1   1101 authors label as uncertain
19 B1 950 935   174 B1   761 authors label as uncertain
20 B1 750 738   -4 B1   742  
21 B1 603 593   -35 B1   628  
22 B1 500 492   -8 B1   500  
23 B2 3149 3098   13 B2   3085  
24 B2 3121 3070   -1 B2   3071  
25 B2 1304 1282   -33 B2   1315  
26 B2 1242 1221   -20 B2   1241  
27 B2 1182 1162   -22 B2   1184  
28 B2 967 952   -23 B2   975 authors label as uncertain
29 B2 849 835   -15 B2   850  
30 B2 812 799   -13 B2   812  
The calculated vibrational frequencies were scaled by 0.9837

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.