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

Compare vibrational frequencies in CCCBDB for C6H4O2 (parabenzoquinone)

MP2/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 ?a 1544 -1518 Ag 3062  
2 ?a 1539 -147 Ag 1686  
3 Ag 3087 1420 Ag 1667  
4 Ag 1599 452 Ag 1147  
5 Ag 1112 342 Ag 770  
6 Ag 745 302 Ag 443  
7 Ag 426   Au    
8 Au 886   Au    
9 Au 274 -471 B1g 745 B2G in ref
10 B1g 684 -2378 B1u 3062 B2G in ref
11 B1u 3070 1402 B1u 1668 B2G in ref
12 B1u 1584 230 B1u 1354 B2G in ref
13 B1u 1319 375 B1u 944 B2G in ref
14 B1u 900 172 B1u 728 B2G in ref
15 B1u 718 -280 B2g 998 B3G in ref
16 B2g 888 94 B2g 794 B3G in ref
17 B2g 508 267 B2g 241 B3G in ref
18 B2g 90i -3152 B2u 3062 B3U in ref
19 B2u 3086 1494 B2u 1592 B3U in ref
20 B2u 1276 -23 B2u 1299 B3U in ref
21 B2u 1038 -28 B2u 1066 B3U in ref
22 B2u 384 -24 B2u 408 B3U in ref
23 B3g 3071 27 B3g 3044 B1G in ref
24 B3g 1350 -24 B3g 1374 B1G in ref
25 B3g 1193 -18 B3g 1211 B1G in ref
26 B3g 569 -31 B3g 600 B1G in ref
27 B3g 424 -52 B3g 476 B1G in ref
28 B3u 799 -83 B3u 882 B1U in ref
29 B3u 459 -46 B3u 505 B1U in ref
30 B3u 74 -34 B3u 109 B1U in ref
The calculated vibrational frequencies were scaled by 0.9406

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.