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Compare vibrational frequencies in CCCBDB for C6F6 (hexafluorobenzene)

mPW1PW91/3-21G

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 1572 1501   8 A1g   1493 1
2 A1g 572 546   -10 A1g   556 2
3 A2g 773 738   -50 A2g   788 3
4 A2u 248 237   27 A2u   210 11
5 B1u 1381 1318   -12 B1u   1330 12
6 B1u 607 580   -20 B1u   600 13
7 B2g 854 815   96 B2g   719 4
8 B2g 195 186   -19 B2g   205 5
9 B2u 1360 1298   46 B2u   1252 14
10 B2u 265 253   -25 B2u   278 15
11 E1g 450 430   65 E1g   365 10
12 E1u 1583 1511   -22 E1u   1533 18
13 E1u 1030 984   -35 E1u   1019 19
14 E1u 309 295   -18 E1u   313 20
15 E2g 1695 1618   -38 E2g   1656 6
16 E2g 1218 1162   0 E2g   1162 7
17 E2g 457 436   -4 E2g   440 8
18 E2g 265 253   -14 E2g   267 9
19 E2u 746 712   67 E2u   645 16
20 E2u 142 135   -2 E2u   137 17
The calculated vibrational frequencies were scaled by 0.9546

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.