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Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

B1B95/aug-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 3240 3104   10 A1   3094  
2 A1 3214 3079   8 A1   3071  
3 A1 2051 1964   104 A1   1860  
4 A1 1497 1434   19 A1   1415  
5 A1 1333 1277   6 A1   1271  
6 A1 1157 1108   53 A1   1055  
7 A1 1094 1048   38 A1   1010  
8 A1 1010 968   -14 A1   982  
9 A1 611 585   -15 A1   600  
10 A2 969 929    A2      
11 A2 867 830    A2      
12 A2 597 572    A2      
13 A2 441 422    A2      
14 B1 918 879   41 B1   838  
15 B1 748 716   -21 B1   737  
16 B1 389 373   -15 B1   388  
17 B2 3237 3101   15 B2   3086  
18 B2 3199 3064   15 B2   3049  
19 B2 1493 1430   -21 B2   1451  
20 B2 1436 1376   -18 B2   1394  
21 B2 1261 1208   -99 B2   1307  
22 B2 1113 1066   -28 B2   1094  
23 B2 828 793   -56 B2   849  
24 B2 380 364   -108 B2   472  
The calculated vibrational frequencies were scaled by 0.9579

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.