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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

MP2/3-21G*

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 3309 3148   45 A1   3103  
2 A1 3282 3123   42 A1   3081  
3 A1 3252 3094   99 A1   2995  
4 A1 1563 1487   -69 A1   1556  
5 A1 1347 1281   -95 A1   1376 authors label as uncertain
6 A1 1160 1103   -264 A1   1367  
7 A1 1124 1070   -93 A1   1163  
8 A1 1000 951   -139 A1   1090  
9 A1 898 854   -118 A1   972  
10 A1 826 786   -210 A1   996  
11 A1 695 661   5 A1   656  
12 A2 1170 1113   19 A2   1094 authors label as uncertain
13 A2 963 916   6 A2   910  
14 A2 875 832   32 A2   800 authors label as uncertain
15 A2 733 697   -77 A2   774 authors label as uncertain
16 A2 531 505   -31 A2   536  
17 B1 3288 3128   42 B1   3086  
18 B1 1148 1092   -9 B1   1101 authors label as uncertain
19 B1 1043 992   231 B1   761 authors label as uncertain
20 B1 742 705   -37 B1   742  
21 B1 604 574   -54 B1   628  
22 B1 522 496   -4 B1   500  
23 B2 3258 3099   14 B2   3085  
24 B2 3246 3088   17 B2   3071  
25 B2 1360 1294   -21 B2   1315  
26 B2 1288 1225   -16 B2   1241  
27 B2 1211 1152   -32 B2   1184  
28 B2 977 930   -45 B2   975 authors label as uncertain
29 B2 876 834   -16 B2   850  
30 B2 810 771   -41 B2   812  
The calculated vibrational frequencies were scaled by 0.9513

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.