return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for C6F6 (hexafluorobenzene)

MP2/CEP-121G

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 1400 1366   -127 A1g   1493 1
2 A1g 508 495   -61 A1g   556 2
3 A2g 720 703   -85 A2g   788 3
4 A2u 197 192   -18 A2u   210 11
5 B1u 1202 1173   -157 B1u   1330 12
6 B1u 559 546   -54 B1u   600 13
7 B2g 186 181   -538 B2g   719 4
8 B2g 674i 658i   -863 B2g   205 5
9 B2u 1311 1280   28 B2u   1252 14
10 B2u 262 255   -23 B2u   278 15
11 E1g 354 345   -20 E1g   365 10
12 E1u 1456 1421   -112 E1u   1533 18
13 E1u 906 884   -135 E1u   1019 19
14 E1u 290 283   -30 E1u   313 20
15 E2g 1615 1576   -80 E2g   1656 6
16 E2g 1052 1026   -136 E2g   1162 7
17 E2g 426 416   -24 E2g   440 8
18 E2g 252 246   -21 E2g   267 9
19 E2u 541 528   -117 E2u   645 16
20 E2u 121 118   -19 E2u   137 17
The calculated vibrational frequencies were scaled by 0.976

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.