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Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

HF/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 3386 3074   -20 A1   3094  
2 A1 3350 3042   -29 A1   3071  
3 A1 2205 2002   142 A1   1860  
4 A1 1590 1443   28 A1   1415  
5 A1 1389 1261   -10 A1   1271  
6 A1 1229 1116   61 A1   1055  
7 A1 1086 986   -24 A1   1010  
8 A1 1068 969   -13 A1   982  
9 A1 666 605   5 A1   600  
10 A2 1084 984    A2      
11 A2 956 868    A2      
12 A2 626 568    A2      
13 A2 435 395    A2      
14 B1 1037 941   103 B1   838  
15 B1 827 751   14 B1   737  
16 B1 426 387   -1 B1   388  
17 B2 3382 3071   -15 B2   3086  
18 B2 3331 3025   -24 B2   3049  
19 B2 1635 1484   33 B2   1451  
20 B2 1525 1385   -9 B2   1394  
21 B2 1350 1226   -81 B2   1307  
22 B2 1196 1086   -8 B2   1094  
23 B2 893 810   -39 B2   849  
24 B2 304 276   -196 B2   472  
The calculated vibrational frequencies were scaled by 0.908

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.