return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for C6H6 (Benzene)

MP2/6-31G*

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 3250 3064   2 A1g   3062  
2 A1g 1028 969   -23 A1g   992  
3 A2g 1391 1312   -14 A2g   1326  
4 A2u 686 647   -26 A2u   673  
5 B1u 3216 3033   -35 B1u   3068  
6 B1u 1023 965   -45 B1u   1010  
7 B2g 899 848   -147 B2g   995  
8 B2g 506 477   -226 B2g   703  
9 B2u 1464 1381   71 B2u   1310  
10 B2u 1209 1141   -9 B2u   1150  
11 E1g 845 797   -52 E1g   849  
12 E1u 3241 3056   -7 E1u   3063  
13 E1u 1539 1452   -34 E1u   1486  
14 E1u 1084 1022   -16 E1u   1038  
15 E2g 3226 3042   -5 E2g   3047  
16 E2g 1672 1577   -19 E2g   1596  
17 E2g 1230 1160   -18 E2g   1178  
18 E2g 620 585   -21 E2g   606  
19 E2u 895 844   -131 E2u   975  
20 E2u 397 375   -35 E2u   410  
The calculated vibrational frequencies were scaled by 0.943

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.