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

Compare vibrational frequencies in CCCBDB for C6H4O2 (parabenzoquinone)

QCISD/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 ?a 389 -2673 Ag 3062  
2 ?a 173 -1513 Ag 1686  
3 Ag 3088 1421 Ag 1667  
4 Ag 1701 554 Ag 1147  
5 Ag 1605 835 Ag 770  
6 Ag 1120 677 Ag 443  
7 Ag 738   Au    
8 Ag 427   Au    
9 Au 926 181 B1g 745 B2G in ref
10 Au 300 -2762 B1u 3062 B2G in ref
11 B1g 708 -960 B1u 1668 B2G in ref
12 B1u 3070 1716 B1u 1354 B2G in ref
13 B1u 1678 734 B1u 944 B2G in ref
14 B1u 1330 602 B1u 728 B2G in ref
15 B1u 904 -94 B2g 998 B3G in ref
16 B1u 718 -76 B2g 794 B3G in ref
17 B2g 919 678 B2g 241 B3G in ref
18 B2g 655 -2407 B2u 3062 B3U in ref
19 B2u 3086 1494 B2u 1592 B3U in ref
20 B2u 1598 299 B2u 1299 B3U in ref
21 B2u 1279 213 B2u 1066 B3U in ref
22 B2u 1042 634 B2u 408 B3U in ref
23 B3g 3070 26 B3g 3044 B1G in ref
24 B3g 1357 -17 B3g 1374 B1G in ref
25 B3g 1193 -18 B3g 1211 B1G in ref
26 B3g 572 -28 B3g 600 B1G in ref
27 B3g 426 -50 B3g 476 B1G in ref
28 B3u 831 -51 B3u 882 B1U in ref
29 B3u 473 -32 B3u 505 B1U in ref
30 B3u 81 -27 B3u 109 B1U in ref
The calculated vibrational frequencies were scaled by 0.9414

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.