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Compare vibrational frequencies in CCCBDB for C6F6 (hexafluorobenzene)

HF/SDD

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 1613 1453   -40 A1g   1493 1
2 A1g 581 523   -33 A1g   556 2
3 A2g 822 740   -48 A2g   788 3
4 A2u 236 213   3 A2u   210 11
5 B1u 1412 1272   -58 B1u   1330 12
6 B1u 630 567   -33 B1u   600 13
7 B2g 861 775   56 B2g   719 4
8 B2g 198 179   -26 B2g   205 5
9 B2u 1276 1149   -103 B2u   1252 14
10 B2u 293 264   -14 B2u   278 15
11 E1g 445 400   35 E1g   365 10
12 E1u 1669 1502   -31 E1u   1533 18
13 E1u 1039 935   -84 E1u   1019 19
14 E1u 329 296   -17 E1u   313 20
15 E2g 1841 1658   2 E2g   1656 6
16 E2g 1218 1096   -66 E2g   1162 7
17 E2g 479 431   -9 E2g   440 8
18 E2g 286 257   -10 E2g   267 9
19 E2u 742 668   23 E2u   645 16
20 E2u 146 132   -5 E2u   137 17
The calculated vibrational frequencies were scaled by 0.9004

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.