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

CCD/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 3204 3074   2 Ag   3072 1
2 Ag 1633 1567   -7 Ag   1574 2
3 Ag 1234 1184   15 Ag   1169 3
4 Ag 1106 1061   -35 Ag   1096 4
5 Ag 747 717   -30 Ag   747 5
6 Ag 316 303   -25 Ag   328 6
7 Au 916 879   -72 Au   951 16
8 Au 414 397   -8 Au   405 17
9 B1g 829 795   -20 B1g   815 7
10 B1u 3186 3057   -21 B1u   3078 18
11 B1u 1536 1474   -3 B1u   1477 19
12 B1u 1122 1077   -13 B1u   1090 20
13 B1u 1043 1001   -14 B1u   1015 21
14 B1u 510 490   -60 B1u   550 22
15 B2g 877 841   -93 B2g   934 8
16 B2g 614 590   -97 B2g   687 9
17 B2g 290 278   -20 B2g   298 10
18 B2u 3201 3072   -15 B2u   3087 23
19 B2u 1432 1374   -20 B2u   1394 24
20 B2u 1262 1211   -9 B2u   1220 25
21 B2u 1146 1099   -8 B2u   1107 26
22 B2u 208 200   -26 B2u   226 27
23 B3g 3186 3057   -8 B3g   3065 11
24 B3g 1634 1568   -6 B3g   1574 12
25 B3g 1354 1299   9 B3g   1290 13
26 B3g 650 624   -2 B3g   626 14
27 B3g 344 330   -20 B3g   350 15
28 B3u 813 780   -39 B3u   819 28
29 B3u 490 470   -15 B3u   485 29
30 B3u 98 94   -28 B3u   122 30
The calculated vibrational frequencies were scaled by 0.9595

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.