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

BLYP/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 3148 3124   52 Ag   3072 1
2 Ag 1563 1551   -23 Ag   1574 2
3 Ag 1169 1160   -9 Ag   1169 3
4 Ag 1062 1054   -42 Ag   1096 4
5 Ag 726 721   -26 Ag   747 5
6 Ag 316 314   -14 Ag   328 6
7 Au 921 914   -37 Au   951 16
8 Au 408 405   0 Au   405 17
9 B1g 793 787   -28 B1g   815 7
10 B1u 3134 3110   32 B1u   3078 18
11 B1u 1466 1454   -23 B1u   1477 19
12 B1u 1062 1054   -36 B1u   1090 20
13 B1u 991 983   -32 B1u   1015 21
14 B1u 516 512   -38 B1u   550 22
15 B2g 916 909   -25 B2g   934 8
16 B2g 669 664   -23 B2g   687 9
17 B2g 285 283   -15 B2g   298 10
18 B2u 3147 3122   35 B2u   3087 23
19 B2u 1384 1374   -20 B2u   1394 24
20 B2u 1306 1295   75 B2u   1220 25
21 B2u 1098 1090   -17 B2u   1107 26
22 B2u 214 212   -14 B2u   226 27
23 B3g 3135 3111   46 B3g   3065 11
24 B3g 1562 1550   -24 B3g   1574 12
25 B3g 1282 1272   -18 B3g   1290 13
26 B3g 621 616   -10 B3g   626 14
27 B3g 346 343   -7 B3g   350 15
28 B3u 796 790   -29 B3u   819 28
29 B3u 476 472   -13 B3u   485 29
30 B3u 99 98   -24 B3u   122 30
The calculated vibrational frequencies were scaled by 0.9923

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.