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Compare vibrational frequencies in CCCBDB for C6H6 (Benzene)

MP3/6-31G*

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 3259 3059   -3 A1g   3062  
2 A1g 1041 977   -15 A1g   992  
3 A2g 1405 1318   -8 A2g   1326  
4 A2u 694 651   -22 A2u   673  
5 B1u 3224 3026   -42 B1u   3068  
6 B1u 1029 966   -44 B1u   1010  
7 B2g 911 856   -139 B2g   995  
8 B2g 548 515   -188 B2g   703  
9 B2u 1331 1249   -61 B2u   1310  
10 B2u 1199 1126   -24 B2u   1150  
11 E1g 858 805   -44 E1g   849  
12 E1u 3249 3050   -13 E1u   3063  
13 E1u 1559 1463   -23 E1u   1486  
14 E1u 1092 1025   -13 E1u   1038  
15 E2g 3233 3035   -12 E2g   3047  
16 E2g 1701 1596   0 E2g   1596  
17 E2g 1236 1160   -18 E2g   1178  
18 E2g 628 590   -16 E2g   606  
19 E2u 920 863   -112 E2u   975  
20 E2u 403 379   -31 E2u   410  
The calculated vibrational frequencies were scaled by 0.9386

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.