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

Compare vibrational frequencies in CCCBDB for C6H4O2 (parabenzoquinone)

QCISD/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3075 13 Ag 3062  
2 Ag 1719 33 Ag 1686  
3 Ag 1616 -51 Ag 1667  
4 Ag 1127 -20 Ag 1147  
5 Ag 741 -29 Ag 770  
6 Ag 431 -12 Ag 443  
7 Au 927   Au    
8 Au 310   Au    
9 B1g 715 -30 B1g 745 B2G in ref
10 B1u 3056 -6 B1u 3062 B2G in ref
11 B1u 1701 33 B1u 1668 B2G in ref
12 B1u 1332 -22 B1u 1354 B2G in ref
13 B1u 911 -33 B1u 944 B2G in ref
14 B1u 724 -4 B1u 728 B2G in ref
15 B2g 918 -80 B2g 998 B3G in ref
16 B2g 705 -89 B2g 794 B3G in ref
17 B2g 173 -68 B2g 241 B3G in ref
18 B2u 3073 11 B2u 3062 B3U in ref
19 B2u 1604 12 B2u 1592 B3U in ref
20 B2u 1282 -17 B2u 1299 B3U in ref
21 B2u 1046 -20 B2u 1066 B3U in ref
22 B2u 395 -13 B2u 408 B3U in ref
23 B3g 3056 12 B3g 3044 B1G in ref
24 B3g 1357 -17 B3g 1374 B1G in ref
25 B3g 1198 -13 B3g 1211 B1G in ref
26 B3g 578 -22 B3g 600 B1G in ref
27 B3g 430 -46 B3g 476 B1G in ref
28 B3u 856 -26 B3u 882 B1U in ref
29 B3u 481 -24 B3u 505 B1U in ref
30 B3u 82 -27 B3u 109 B1U in ref
The calculated vibrational frequencies were scaled by 0.9574

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.