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Compare vibrational frequencies in CCCBDB for C6H6 (Benzene)

CCD/6-31G*

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 A1g 3232 3059   -3 A1g   3062  
2 A1g 1037 982   -10 A1g   992  
3 A2g 1399 1324   -2 A2g   1326  
4 A2u 692 655   -18 A2u   673  
5 B1u 3197 3026   -42 B1u   3068  
6 B1u 1031 975   -35 B1u   1010  
7 B2g 914 865   -130 B2g   995  
8 B2g 571 541   -162 B2g   703  
9 B2u 1334 1263   -47 B2u   1310  
10 B2u 1197 1133   -17 B2u   1150  
11 E1g 856 810   -39 E1g   849  
12 E1u 3222 3050   -13 E1u   3063  
13 E1u 1553 1470   -16 E1u   1486  
14 E1u 1089 1030   -8 E1u   1038  
15 E2g 3206 3035   -12 E2g   3047  
16 E2g 1697 1607   11 E2g   1596  
17 E2g 1231 1165   -13 E2g   1178  
18 E2g 626 593   -13 E2g   606  
19 E2u 923 874   -101 E2u   975  
20 E2u 404 382   -28 E2u   410  
The calculated vibrational frequencies were scaled by 0.9465

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.