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

TPSSh/TZVP

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 3212 3096   24 Ag   3072 1
2 Ag 1609 1551   -23 Ag   1574 2
3 Ag 1198 1155   -14 Ag   1169 3
4 Ag 1098 1058   -38 Ag   1096 4
5 Ag 747 720   -27 Ag   747 5
6 Ag 326 314   -14 Ag   328 6
7 Au 951 916   -35 Au   951 16
8 Au 410 395   -10 Au   405 17
9 B1g 824 794   -21 B1g   815 7
10 B1u 3197 3081   3 B1u   3078 18
11 B1u 1507 1452   -25 B1u   1477 19
12 B1u 1096 1056   -34 B1u   1090 20
13 B1u 1024 986   -29 B1u   1015 21
14 B1u 539 519   -31 B1u   550 22
15 B2g 907 874   -60 B2g   934 8
16 B2g 589 568   -119 B2g   687 9
17 B2g 289 279   -19 B2g   298 10
18 B2u 3211 3094   7 B2u   3087 23
19 B2u 1420 1368   -26 B2u   1394 24
20 B2u 1323 1275   55 B2u   1220 25
21 B2u 1123 1082   -25 B2u   1107 26
22 B2u 217 209   -17 B2u   226 27
23 B3g 3198 3082   17 B3g   3065 11
24 B3g 1610 1552   -22 B3g   1574 12
25 B3g 1321 1273   -17 B3g   1290 13
26 B3g 632 609   -17 B3g   626 14
27 B3g 347 335   -15 B3g   350 15
28 B3u 818 788   -31 B3u   819 28
29 B3u 479 461   -24 B3u   485 29
30 B3u 101 97   -25 B3u   122 30
The calculated vibrational frequencies were scaled by 0.9637

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.