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

MP4/3-21G

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 3194 3097   25 Ag   3072 1
2 Ag 1561 1514   -60 Ag   1574 2
3 Ag 1226 1189   20 Ag   1169 3
4 Ag 1076 1043   -53 Ag   1096 4
5 Ag 733 710   -37 Ag   747 5
6 Ag 311 301   -27 Ag   328 6
7 Au 945 917   -34 Au   951 16
8 Au 425 413   8 Au   405 17
9 B1g 832 807   -8 B1g   815 7
10 B1u 3176 3080   2 B1u   3078 18
11 B1u 1512 1467   -10 B1u   1477 19
12 B1u 1093 1060   -30 B1u   1090 20
13 B1u 1045 1013   -2 B1u   1015 21
14 B1u 491 476   -74 B1u   550 22
15 B2g 917 889   -45 B2g   934 8
16 B2g 694 673   -14 B2g   687 9
17 B2g 293 284   -14 B2g   298 10
18 B2u 3191 3095   8 B2u   3087 23
19 B2u 1405 1362   -32 B2u   1394 24
20 B2u 1244 1206   -14 B2u   1220 25
21 B2u 1123 1089   -18 B2u   1107 26
22 B2u 197 191   -35 B2u   226 27
23 B3g 3177 3081   16 B3g   3065 11
24 B3g 1568 1521   -53 B3g   1574 12
25 B3g 1351 1311   21 B3g   1290 13
26 B3g 657 637   11 B3g   626 14
27 B3g 325 316   -34 B3g   350 15
28 B3u 830 805   -14 B3u   819 28
29 B3u 492 477   -8 B3u   485 29
30 B3u 100 97   -25 B3u   122 30
The calculated vibrational frequencies were scaled by 0.9698

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.