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Compare vibrational frequencies in CCCBDB for C6F6 (hexafluorobenzene)

PBEPBE/cc-pVTZ

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 1468 1458   -35 A1g   1493 1
2 A1g 550 547   -9 A1g   556 2
3 A2g 765 759   -29 A2g   788 3
4 A2u 206 205   -5 A2u   210 11
5 B1u 1292 1283   -47 B1u   1330 12
6 B1u 583 579   -21 B1u   600 13
7 B2g 661 656   -63 B2g   719 4
8 B2g 179 178   -27 B2g   205 5
9 B2u 1321 1312   60 B2u   1252 14
10 B2u 266 265   -13 B2u   278 15
11 E1g 350 347   -18 E1g   365 10
12 E1u 1500 1490   -43 E1u   1533 18
13 E1u 991 984   -35 E1u   1019 19
14 E1u 306 304   -9 E1u   313 20
15 E2g 1620 1609   -47 E2g   1656 6
16 E2g 1140 1133   -29 E2g   1162 7
17 E2g 431 428   -12 E2g   440 8
18 E2g 258 256   -11 E2g   267 9
19 E2u 623 619   -26 E2u   645 16
20 E2u 131 130   -7 E2u   137 17
The calculated vibrational frequencies were scaled by 0.9931

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.