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

QCISD/6-31G*

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 3239 3085   13 Ag   3072 1
2 Ag 1679 1599   25 Ag   1574 2
3 Ag 1229 1170   1 Ag   1169 3
4 Ag 1145 1090   -6 Ag   1096 4
5 Ag 774 737   -10 Ag   747 5
6 Ag 335 319   -9 Ag   328 6
7 Au 920 876   -75 Au   951 16
8 Au 411 392   -13 Au   405 17
9 B1g 827 787   -28 B1g   815 7
10 B1u 3224 3070   -8 B1u   3078 18
11 B1u 1551 1477   -0 B1u   1477 19
12 B1u 1146 1091   1 B1u   1090 20
13 B1u 1037 987   -28 B1u   1015 21
14 B1u 562 535   -15 B1u   550 22
15 B2g 884 842   -92 B2g   934 8
16 B2g 563 536   -151 B2g   687 9
17 B2g 298 284   -14 B2g   298 10
18 B2u 3238 3083   -4 B2u   3087 23
19 B2u 1457 1387   -7 B2u   1394 24
20 B2u 1277 1216   -4 B2u   1220 25
21 B2u 1151 1096   -11 B2u   1107 26
22 B2u 224 213   -13 B2u   226 27
23 B3g 3225 3071   6 B3g   3065 11
24 B3g 1663 1584   10 B3g   1574 12
25 B3g 1339 1275   -15 B3g   1290 13
26 B3g 646 615   -11 B3g   626 14
27 B3g 361 344   -6 B3g   350 15
28 B3u 808 770   -49 B3u   819 28
29 B3u 483 460   -25 B3u   485 29
30 B3u 103 98   -24 B3u   122 30
The calculated vibrational frequencies were scaled by 0.9523

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.