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Compare vibrational frequencies in CCCBDB for C6H4Cl2 (1,4-dichlorobenzene)

wB97X-D/CEP-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 Ag 3264 3264   192 Ag   3072 1
2 Ag 1661 1661   87 Ag   1574 2
3 Ag 1218 1218   49 Ag   1169 3
4 Ag 1111 1111   15 Ag   1096 4
5 Ag 740 740   -7 Ag   747 5
6 Ag 320 320   -8 Ag   328 6
7 Au 1037 1037   86 Au   951 16
8 Au 425 425   20 Au   405 17
9 B1g 887 887   72 B1g   815 7
10 B1u 3241 3241   163 B1u   3078 18
11 B1u 1524 1524   47 B1u   1477 19
12 B1u 1111 1111   21 B1u   1090 20
13 B1u 1011 1011   -4 B1u   1015 21
14 B1u 525 525   -25 B1u   550 22
15 B2g 1013 1013   79 B2g   934 8
16 B2g 704 704   17 B2g   687 9
17 B2g 295 295   -3 B2g   298 10
18 B2u 3261 3261   174 B2u   3087 23
19 B2u 1438 1438   44 B2u   1394 24
20 B2u 1368 1368   148 B2u   1220 25
21 B2u 1142 1142   35 B2u   1107 26
22 B2u 207 207   -19 B2u   226 27
23 B3g 3241 3241   176 B3g   3065 11
24 B3g 1665 1665   91 B3g   1574 12
25 B3g 1339 1339   49 B3g   1290 13
26 B3g 630 630   4 B3g   626 14
27 B3g 341 341   -9 B3g   350 15
28 B3u 889 889   70 B3u   819 28
29 B3u 502 502   17 B3u   485 29
30 B3u 93 93   -29 B3u   122 30
The calculated vibrational frequencies were scaled by 1

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.