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Compare vibrational frequencies in CCCBDB for C6F6 (hexafluorobenzene)

B1B95/6-31G**

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 1573 1502   9 A1g   1493 1
2 A1g 577 551   -5 A1g   556 2
3 A2g 784 749   -39 A2g   788 3
4 A2u 217 207   -3 A2u   210 11
5 B1u 1387 1325   -5 B1u   1330 12
6 B1u 598 571   -29 B1u   600 13
7 B2g 530 506   -213 B2g   719 4
8 B2g 186 177   -28 B2g   205 5
9 B2u 1350 1289   37 B2u   1252 14
10 B2u 248 236   -42 B2u   278 15
11 E1g 376 359   -6 E1g   365 10
12 E1u 1599 1527   -6 E1u   1533 18
13 E1u 1046 999   -20 E1u   1019 19
14 E1u 308 294   -19 E1u   313 20
15 E2g 1723 1645   -11 E2g   1656 6
16 E2g 1221 1166   4 E2g   1162 7
17 E2g 443 423   -17 E2g   440 8
18 E2g 243 232   -35 E2g   267 9
19 E2u 614 586   -59 E2u   645 16
20 E2u 137 131   -6 E2u   137 17
The calculated vibrational frequencies were scaled by 0.9548

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.