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

B97D3/cc-pVDZ

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 3170 3143   71 Ag   3072 1
2 Ag 1588 1574   0 Ag   1574 2
3 Ag 1162 1152   -17 Ag   1169 3
4 Ag 1085 1076   -20 Ag   1096 4
5 Ag 737 731   -16 Ag   747 5
6 Ag 323 321   -7 Ag   328 6
7 Au 943 935   -16 Au   951 16
8 Au 406 403   -2 Au   405 17
9 B1g 800 793   -22 B1g   815 7
10 B1u 3155 3128   50 B1u   3078 18
11 B1u 1465 1452   -25 B1u   1477 19
12 B1u 1073 1064   -26 B1u   1090 20
13 B1u 1000 992   -23 B1u   1015 21
14 B1u 531 526   -24 B1u   550 22
15 B2g 930 922   -12 B2g   934 8
16 B2g 685 679   -8 B2g   687 9
17 B2g 286 284   -14 B2g   298 10
18 B2u 3169 3142   55 B2u   3087 23
19 B2u 1392 1381   -13 B2u   1394 24
20 B2u 1336 1325   105 B2u   1220 25
21 B2u 1095 1085   -22 B2u   1107 26
22 B2u 219 218   -8 B2u   226 27
23 B3g 3156 3130   65 B3g   3065 11
24 B3g 1584 1570   -4 B3g   1574 12
25 B3g 1270 1259   -31 B3g   1290 13
26 B3g 625 619   -7 B3g   626 14
27 B3g 352 349   -1 B3g   350 15
28 B3u 807 800   -19 B3u   819 28
29 B3u 479 475   -10 B3u   485 29
30 B3u 97 96   -26 B3u   122 30
The calculated vibrational frequencies were scaled by 0.9915

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.