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Compare vibrational frequencies in CCCBDB for C6F6 (hexafluorobenzene)

B3LYP/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 1463 1407   -86 A1g   1493 1
2 A1g 537 516   -40 A1g   556 2
3 A2g 754 725   -63 A2g   788 3
4 A2u 207 199   -11 A2u   210 11
5 B1u 1275 1226   -104 B1u   1330 12
6 B1u 575 552   -48 B1u   600 13
7 B2g 763 734   15 B2g   719 4
8 B2g 175 168   -37 B2g   205 5
9 B2u 1346 1294   42 B2u   1252 14
10 B2u 266 256   -22 B2u   278 15
11 E1g 377 362   -3 E1g   365 10
12 E1u 1510 1452   -81 E1u   1533 18
13 E1u 952 915   -104 E1u   1019 19
14 E1u 301 289   -24 E1u   313 20
15 E2g 1666 1602   -54 E2g   1656 6
16 E2g 1113 1070   -92 E2g   1162 7
17 E2g 437 420   -20 E2g   440 8
18 E2g 259 249   -18 E2g   267 9
19 E2u 650 625   -20 E2u   645 16
20 E2u 128 123   -14 E2u   137 17
The calculated vibrational frequencies were scaled by 0.9613

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.