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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C6H4O2 (parabenzoquinone)

CID/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3102 40 Ag 3062  
2 Ag 1718 32 Ag 1686  
3 Ag 1620 -47 Ag 1667  
4 Ag 1166 19 Ag 1147  
5 Ag 754 -16 Ag 770  
6 Ag 446 3 Ag 443  
7 Au 966   Au    
8 Au 340   Au    
9 B1g 729 -16 B1g 745 B2G in ref
10 B1u 3080 18 B1u 3062 B2G in ref
11 B1u 1677 9 B1u 1668 B2G in ref
12 B1u 1368 14 B1u 1354 B2G in ref
13 B1u 934 -10 B1u 944 B2G in ref
14 B1u 740 12 B1u 728 B2G in ref
15 B2g 951 -47 B2g 998 B3G in ref
16 B2g 687 -107 B2g 794 B3G in ref
17 B2g 216 -25 B2g 241 B3G in ref
18 B2u 3099 37 B2u 3062 B3U in ref
19 B2u 1640 48 B2u 1592 B3U in ref
20 B2u 1308 9 B2u 1299 B3U in ref
21 B2u 1072 6 B2u 1066 B3U in ref
22 B2u 397 -11 B2u 408 B3U in ref
23 B3g 3080 36 B3g 3044 B1G in ref
24 B3g 1380 6 B3g 1374 B1G in ref
25 B3g 1235 24 B3g 1211 B1G in ref
26 B3g 598 -2 B3g 600 B1G in ref
27 B3g 453 -23 B3g 476 B1G in ref
28 B3u 849 -33 B3u 882 B1U in ref
29 B3u 484 -21 B3u 505 B1U in ref
30 B3u 88 -21 B3u 109 B1U in ref
The calculated vibrational frequencies were scaled by 0.9352

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.