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Compare vibrational frequencies in CCCBDB for C6F6 (hexafluorobenzene)

B3LYP/6-311G**

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 1506 1456   -37 A1g   1493 1
2 A1g 563 544   -12 A1g   556 2
3 A2g 788 762   -26 A2g   788 3
4 A2u 218 210   0 A2u   210 11
5 B1u 1325 1281   -49 B1u   1330 12
6 B1u 592 572   -28 B1u   600 13
7 B2g 648 627   -92 B2g   719 4
8 B2g 182 176   -29 B2g   205 5
9 B2u 1310 1267   15 B2u   1252 14
10 B2u 274 265   -13 B2u   278 15
11 E1g 380 368   3 E1g   365 10
12 E1u 1545 1493   -40 E1u   1533 18
13 E1u 1013 979   -40 E1u   1019 19
14 E1u 314 304   -9 E1u   313 20
15 E2g 1675 1619   -37 E2g   1656 6
16 E2g 1167 1128   -34 E2g   1162 7
17 E2g 445 431   -9 E2g   440 8
18 E2g 267 258   -9 E2g   267 9
19 E2u 650 628   -17 E2u   645 16
20 E2u 135 130   -7 E2u   137 17
The calculated vibrational frequencies were scaled by 0.9668

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.