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Compare vibrational frequencies in CCCBDB for C6H6 (Benzene)

MP2=FULL/TZVP

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 3247 3094   32 A1g   3062  
2 A1g 1017 969   -23 A1g   992  
3 A2g 1377 1312   -14 A2g   1326  
4 A2u 636 606   -67 A2u   673  
5 B1u 3211 3059   -9 B1u   3068  
6 B1u 996 949   -61 B1u   1010  
7 B2g 800 762   -233 B2g   995  
8 B2g 2145i 2043i   -2746 B2g   703  
9 B2u 1436 1368   58 B2u   1310  
10 B2u 1187 1131   -19 B2u   1150  
11 E1g 727 692   -157 E1g   849  
12 E1u 3237 3084   21 E1u   3063  
13 E1u 1519 1447   -39 E1u   1486  
14 E1u 1067 1017   -21 E1u   1038  
15 E2g 3221 3069   22 E2g   3047  
16 E2g 1645 1568   -28 E2g   1596  
17 E2g 1210 1153   -25 E2g   1178  
18 E2g 614 585   -21 E2g   606  
19 E2u 566 539   -436 E2u   975  
20 E2u 354i 338i   -748 E2u   410  
The calculated vibrational frequencies were scaled by 0.9527

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.