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Compare vibrational frequencies in CCCBDB for C6F6 (hexafluorobenzene)

PM3

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 1785 1738   245 A1g   1493 1
2 A1g 691 673   117 A1g   556 2
3 A2g 817 796   8 A2g   788 3
4 A2u 228 222   12 A2u   210 11
5 B1u 1641 1598   268 B1u   1330 12
6 B1u 615 599   -1 B1u   600 13
7 B2g 798 777   58 B2g   719 4
8 B2g 160 155   -50 B2g   205 5
9 B2u 1274 1241   -11 B2u   1252 14
10 B2u 353 343   65 B2u   278 15
11 E1g 430 419   54 E1g   365 10
12 E1u 1772 1726   193 E1u   1533 18
13 E1u 1181 1151   132 E1u   1019 19
14 E1u 362 353   40 E1u   313 20
15 E2g 1817 1770   114 E2g   1656 6
16 E2g 1464 1426   264 E2g   1162 7
17 E2g 440 428   -12 E2g   440 8
18 E2g 335 326   59 E2g   267 9
19 E2u 692 674   29 E2u   645 16
20 E2u 111 108   -29 E2u   137 17
The calculated vibrational frequencies were scaled by 0.974

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.