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

wB97X-D/cc-pVTZ

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 3241 3099   27 Ag   3072 1
2 Ag 1656 1583   9 Ag   1574 2
3 Ag 1212 1159   -10 Ag   1169 3
4 Ag 1130 1081   -15 Ag   1096 4
5 Ag 771 737   -10 Ag   747 5
6 Ag 336 321   -7 Ag   328 6
7 Au 1001 957   6 Au   951 16
8 Au 425 406   1 Au   405 17
9 B1g 846 809   -6 B1g   815 7
10 B1u 3226 3084   6 B1u   3078 18
11 B1u 1531 1463   -14 B1u   1477 19
12 B1u 1125 1076   -14 B1u   1090 20
13 B1u 1039 993   -22 B1u   1015 21
14 B1u 557 533   -17 B1u   550 22
15 B2g 986 943   9 B2g   934 8
16 B2g 730 698   11 B2g   687 9
17 B2g 302 289   -9 B2g   298 10
18 B2u 3240 3097   10 B2u   3087 23
19 B2u 1444 1381   -13 B2u   1394 24
20 B2u 1304 1246   26 B2u   1220 25
21 B2u 1140 1090   -17 B2u   1107 26
22 B2u 222 212   -14 B2u   226 27
23 B3g 3227 3085   20 B3g   3065 11
24 B3g 1649 1576   2 B3g   1574 12
25 B3g 1333 1275   -15 B3g   1290 13
26 B3g 645 617   -9 B3g   626 14
27 B3g 358 342   -8 B3g   350 15
28 B3u 856 818   -1 B3u   819 28
29 B3u 504 482   -3 B3u   485 29
30 B3u 101 97   -25 B3u   122 30
The calculated vibrational frequencies were scaled by 0.956

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.