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

wB97X-D/cc-pVDZ

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 3255 3101   29 Ag   3072 1
2 Ag 1665 1586   12 Ag   1574 2
3 Ag 1196 1139   -30 Ag   1169 3
4 Ag 1135 1081   -15 Ag   1096 4
5 Ag 768 731   -16 Ag   747 5
6 Ag 335 319   -9 Ag   328 6
7 Au 994 947   -4 Au   951 16
8 Au 422 402   -3 Au   405 17
9 B1g 844 804   -11 B1g   815 7
10 B1u 3239 3086   8 B1u   3078 18
11 B1u 1520 1448   -29 B1u   1477 19
12 B1u 1121 1068   -22 B1u   1090 20
13 B1u 1028 979   -36 B1u   1015 21
14 B1u 558 531   -19 B1u   550 22
15 B2g 977 931   -3 B2g   934 8
16 B2g 718 684   -3 B2g   687 9
17 B2g 301 287   -11 B2g   298 10
18 B2u 3254 3099   12 B2u   3087 23
19 B2u 1439 1371   -23 B2u   1394 24
20 B2u 1329 1266   46 B2u   1220 25
21 B2u 1129 1075   -32 B2u   1107 26
22 B2u 223 213   -13 B2u   226 27
23 B3g 3241 3087   22 B3g   3065 11
24 B3g 1657 1579   5 B3g   1574 12
25 B3g 1308 1246   -44 B3g   1290 13
26 B3g 641 611   -15 B3g   626 14
27 B3g 360 343   -7 B3g   350 15
28 B3u 849 809   -10 B3u   819 28
29 B3u 502 478   -7 B3u   485 29
30 B3u 101 96   -26 B3u   122 30
The calculated vibrational frequencies were scaled by 0.9526

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.