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

CCSD=FULL/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 3255 3084   12 Ag   3072 1
2 Ag 1661 1574   0 Ag   1574 2
3 Ag 1220 1156   -13 Ag   1169 3
4 Ag 1135 1076   -20 Ag   1096 4
5 Ag 771 730   -17 Ag   747 5
6 Ag 334 317   -11 Ag   328 6
7 Au 753 714   -237 Au   951 16
8 Au 280 265   -140 Au   405 17
9 B1g 782 741   -74 B1g   815 7
10 B1u 3238 3068   -10 B1u   3078 18
11 B1u 1543 1462   -15 B1u   1477 19
12 B1u 1136 1076   -14 B1u   1090 20
13 B1u 1027 973   -42 B1u   1015 21
14 B1u 558 529   -21 B1u   550 22
15 B2g 797 755   -179 B2g   934 8
16 B2g 281 266   -421 B2g   687 9
17 B2g 1339i 1269i   -1567 B2g   298 10
18 B2u 3253 3082   -5 B2u   3087 23
19 B2u 1446 1370   -24 B2u   1394 24
20 B2u 1252 1186   -34 B2u   1220 25
21 B2u 1141 1081   -26 B2u   1107 26
22 B2u 221 209   -17 B2u   226 27
23 B3g 3240 3069   4 B3g   3065 11
24 B3g 1649 1562   -12 B3g   1574 12
25 B3g 1341 1271   -19 B3g   1290 13
26 B3g 644 611   -15 B3g   626 14
27 B3g 356 337   -13 B3g   350 15
28 B3u 722 684   -135 B3u   819 28
29 B3u 356 338   -147 B3u   485 29
30 B3u 92 87   -35 B3u   122 30
The calculated vibrational frequencies were scaled by 0.9475

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.