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Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

HF/6-31G(2df,p)

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 3372 3053   -41 A1   3094  
2 A1 3334 3019   -52 A1   3071  
3 A1 2206 1998   138 A1   1860  
4 A1 1591 1440   25 A1   1415  
5 A1 1382 1252   -19 A1   1271  
6 A1 1231 1115   60 A1   1055  
7 A1 1072 971   -39 A1   1010  
8 A1 1064 963   -19 A1   982  
9 A1 667 604   4 A1   600  
10 A2 1089 986    A2      
11 A2 970 878    A2      
12 A2 634 574    A2      
13 A2 449 407    A2      
14 B1 1040 941   103 B1   838  
15 B1 840 761   24 B1   737  
16 B1 430 389   1 B1   388  
17 B2 3368 3050   -36 B2   3086  
18 B2 3315 3002   -47 B2   3049  
19 B2 1627 1473   22 B2   1451  
20 B2 1523 1379   -15 B2   1394  
21 B2 1358 1230   -77 B2   1307  
22 B2 1200 1087   -7 B2   1094  
23 B2 891 807   -42 B2   849  
24 B2 259 235   -237 B2   472  
The calculated vibrational frequencies were scaled by 0.9055

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.