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Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

wB97X-D/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 3259 3105   11 A1   3094  
2 A1 3232 3079   8 A1   3071  
3 A1 2060 1963   103 A1   1860  
4 A1 1506 1435   20 A1   1415  
5 A1 1328 1265   -6 A1   1271  
6 A1 1179 1123   68 A1   1055  
7 A1 1089 1037   27 A1   1010  
8 A1 1013 965   -17 A1   982  
9 A1 624 595   -5 A1   600  
10 A2 984 938    A2      
11 A2 875 833    A2      
12 A2 602 573    A2      
13 A2 443 422    A2      
14 B1 936 892   54 B1   838  
15 B1 752 716   -21 B1   737  
16 B1 392 374   -14 B1   388  
17 B2 3256 3101   15 B2   3086  
18 B2 3217 3064   15 B2   3049  
19 B2 1508 1437   -14 B2   1451  
20 B2 1449 1380   -14 B2   1394  
21 B2 1278 1217   -90 B2   1307  
22 B2 1125 1071   -23 B2   1094  
23 B2 844 804   -45 B2   849  
24 B2 393 374   -98 B2   472  
The calculated vibrational frequencies were scaled by 0.9526

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.