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Compare vibrational frequencies in CCCBDB for C6F6 (hexafluorobenzene)

LSDA/6-31+G**

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       -1493 A1g   1493 1
2       -556 A1g   556 2
3       -788 A2g   788 3
4       -210 A2u   210 11
5       -1330 B1u   1330 12
6       -600 B1u   600 13
7       -719 B2g   719 4
8       -205 B2g   205 5
9       -1252 B2u   1252 14
10       -278 B2u   278 15
11       -365 E1g   365 10
12       -1533 E1u   1533 18
13       -1019 E1u   1019 19
14       -313 E1u   313 20
15       -1656 E2g   1656 6
16       -1162 E2g   1162 7
17       -440 E2g   440 8
18       -267 E2g   267 9
19       -645 E2u   645 16
20       -137 E2u   137 17
The calculated vibrational frequencies were scaled by 0.985

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.