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Compare vibrational frequencies in CCCBDB for C6F6 (hexafluorobenzene)

BLYP/cc-pVDZ

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 1446 1448   -45 A1g   1493 1
2 A1g 542 542   -14 A1g   556 2
3 A2g 753 754   -34 A2g   788 3
4 A2u 212 213   3 A2u   210 11
5 B1u 1276 1278   -52 B1u   1330 12
6 B1u 567 568   -32 B1u   600 13
7 B2g 648 649   -70 B2g   719 4
8 B2g 177 177   -28 B2g   205 5
9 B2u 1312 1314   62 B2u   1252 14
10 B2u 260 260   -18 B2u   278 15
11 E1g 363 364   -1 E1g   365 10
12 E1u 1487 1489   -44 E1u   1533 18
13 E1u 970 972   -47 E1u   1019 19
14 E1u 300 301   -12 E1u   313 20
15 E2g 1610 1613   -43 E2g   1656 6
16 E2g 1121 1123   -39 E2g   1162 7
17 E2g 426 427   -13 E2g   440 8
18 E2g 254 254   -13 E2g   267 9
19 E2u 624 625   -20 E2u   645 16
20 E2u 129 130   -7 E2u   137 17
The calculated vibrational frequencies were scaled by 1.0016

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.