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Compare vibrational frequencies in CCCBDB for C6F6 (hexafluorobenzene)

BLYP/3-21G

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 1470 1462   -31 A1g   1493 1
2 A1g 541 538   -18 A1g   556 2
3 A2g 736 732   -56 A2g   788 3
4 A2u 233 232   22 A2u   210 11
5 B1u 1296 1289   -41 B1u   1330 12
6 B1u 583 580   -20 B1u   600 13
7 B2g 795 790   71 B2g   719 4
8 B2g 185 184   -21 B2g   205 5
9 B2u 1299 1291   39 B2u   1252 14
10 B2u 256 255   -23 B2u   278 15
11 E1g 417 414   49 E1g   365 10
12 E1u 1481 1472   -61 E1u   1533 18
13 E1u 974 969   -50 E1u   1019 19
14 E1u 296 294   -19 E1u   313 20
15 E2g 1584 1575   -81 E2g   1656 6
16 E2g 1143 1137   -25 E2g   1162 7
17 E2g 438 436   -4 E2g   440 8
18 E2g 257 256   -11 E2g   267 9
19 E2u 697 694   49 E2u   645 16
20 E2u 134 133   -4 E2u   137 17
The calculated vibrational frequencies were scaled by 0.9945

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.