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

PBEPBE/cc-pVTZ

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 3142 3120   48 Ag   3072 1
2 Ag 1571 1560   -14 Ag   1574 2
3 Ag 1158 1150   -19 Ag   1169 3
4 Ag 1082 1075   -21 Ag   1096 4
5 Ag 738 732   -15 Ag   747 5
6 Ag 322 320   -8 Ag   328 6
7 Au 937 931   -20 Au   951 16
8 Au 407 404   -1 Au   405 17
9 B1g 797 792   -23 B1g   815 7
10 B1u 3127 3105   27 B1u   3078 18
11 B1u 1459 1449   -28 B1u   1477 19
12 B1u 1072 1064   -26 B1u   1090 20
13 B1u 998 992   -23 B1u   1015 21
14 B1u 536 532   -18 B1u   550 22
15 B2g 928 922   -12 B2g   934 8
16 B2g 694 689   2 B2g   687 9
17 B2g 289 287   -11 B2g   298 10
18 B2u 3140 3118   31 B2u   3087 23
19 B2u 1384 1375   -19 B2u   1394 24
20 B2u 1322 1313   93 B2u   1220 25
21 B2u 1090 1082   -25 B2u   1107 26
22 B2u 214 213   -13 B2u   226 27
23 B3g 3128 3106   41 B3g   3065 11
24 B3g 1570 1559   -15 B3g   1574 12
25 B3g 1271 1262   -28 B3g   1290 13
26 B3g 617 613   -13 B3g   626 14
27 B3g 342 340   -10 B3g   350 15
28 B3u 810 804   -15 B3u   819 28
29 B3u 479 476   -9 B3u   485 29
30 B3u 99 98   -24 B3u   122 30
The calculated vibrational frequencies were scaled by 0.9931

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.