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Compare vibrational frequencies in CCCBDB for C6F6 (hexafluorobenzene)

B3LYP/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 1501 1444   -49 A1g   1493 1
2 A1g 554 533   -23 A1g   556 2
3 A2g 763 734   -54 A2g   788 3
4 A2u 213 205   -5 A2u   210 11
5 B1u 1340 1289   -41 B1u   1330 12
6 B1u 588 566   -34 B1u   600 13
7 B2g 656 631   -88 B2g   719 4
8 B2g 181 174   -31 B2g   205 5
9 B2u 1362 1310   58 B2u   1252 14
10 B2u 267 257   -21 B2u   278 15
11 E1g 379 365   -0 E1g   365 10
12 E1u 1545 1486   -47 E1u   1533 18
13 E1u 983 946   -73 E1u   1019 19
14 E1u 304 293   -20 E1u   313 20
15 E2g 1686 1622   -34 E2g   1656 6
16 E2g 1159 1115   -47 E2g   1162 7
17 E2g 445 429   -11 E2g   440 8
18 E2g 261 251   -16 E2g   267 9
19 E2u 643 618   -27 E2u   645 16
20 E2u 135 130   -7 E2u   137 17
The calculated vibrational frequencies were scaled by 0.962

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.