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Compare vibrational frequencies in CCCBDB for C6H6 (Benzene)

DREIDING

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 3022 2829   -233 A1g   3062  
2 A1g 1193 1117   125 A1g   992  
3 A2g 1678 1571   245 A2g   1326  
4 A2u 955 894   221 A2u   673  
5 B1u 2991 2800   -268 B1u   3068  
6 B1u 927 868   -142 B1u   1010  
7 B2g 1483 1388   393 B2g   995  
8 B2g 684 640   -63 B2g   703  
9 B2u 2131 1994   684 B2u   1310  
10 B2u 1543 1445   295 B2u   1150  
11 E1g 1129 1057   208 E1g   849  
12 E1u 3016 2823   -240 E1u   3063  
13 E1u 1847 1729   243 E1u   1486  
14 E1u 1229 1150   112 E1u   1038  
15 E2g 3007 2814   -233 E2g   3047  
16 E2g 2072 1940   344 E2g   1596  
17 E2g 1461 1368   190 E2g   1178  
18 E2g 684 640   34 E2g   606  
19 E2u 1389 1300   325 E2u   975  
20 E2u 441 412   2 E2u   410  
The calculated vibrational frequencies were scaled by 0.936

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.