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

B97D3/3-21G

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 3198 3144   72 Ag   3072 1
2 Ag 1555 1529   -45 Ag   1574 2
3 Ag 1208 1187   18 Ag   1169 3
4 Ag 1078 1059   -37 Ag   1096 4
5 Ag 730 718   -29 Ag   747 5
6 Ag 313 308   -20 Ag   328 6
7 Au 969 953   2 Au   951 16
8 Au 422 415   10 Au   405 17
9 B1g 815 801   -14 B1g   815 7
10 B1u 3182 3128   50 B1u   3078 18
11 B1u 1493 1467   -10 B1u   1477 19
12 B1u 1075 1057   -33 B1u   1090 20
13 B1u 1037 1019   4 B1u   1015 21
14 B1u 491 483   -67 B1u   550 22
15 B2g 965 948   14 B2g   934 8
16 B2g 716 704   17 B2g   687 9
17 B2g 287 282   -16 B2g   298 10
18 B2u 3196 3141   54 B2u   3087 23
19 B2u 1400 1376   -18 B2u   1394 24
20 B2u 1315 1293   73 B2u   1220 25
21 B2u 1121 1102   -5 B2u   1107 26
22 B2u 201 198   -28 B2u   226 27
23 B3g 3183 3129   64 B3g   3065 11
24 B3g 1580 1553   -21 B3g   1574 12
25 B3g 1335 1313   23 B3g   1290 13
26 B3g 651 639   13 B3g   626 14
27 B3g 330 324   -26 B3g   350 15
28 B3u 829 814   -5 B3u   819 28
29 B3u 481 473   -12 B3u   485 29
30 B3u 97 95   -27 B3u   122 30
The calculated vibrational frequencies were scaled by 0.983

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.