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

Compare vibrational frequencies in CCCBDB for C6H4O2 (parabenzoquinone)

MP2/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3080 18 Ag 3062  
2 Ag 1593 -93 Ag 1686  
3 Ag 1530 -137 Ag 1667  
4 Ag 1109 -38 Ag 1147  
5 Ag 737 -33 Ag 770  
6 Ag 421 -22 Ag 443  
7 Au 831   Au    
8 Au 256   Au    
9 B1g 693 -52 B1g 745 B2G in ref
10 B1u 3062 0 B1u 3062 B2G in ref
11 B1u 1580 -88 B1u 1668 B2G in ref
12 B1u 1310 -44 B1u 1354 B2G in ref
13 B1u 898 -46 B1u 944 B2G in ref
14 B1u 712 -16 B1u 728 B2G in ref
15 B2g 846 -152 B2g 998 B3G in ref
16 B2g 496 -298 B2g 794 B3G in ref
17 B2g 302i -543 B2g 241 B3G in ref
18 B2u 3078 16 B2u 3062 B3U in ref
19 B2u 1532 -60 B2u 1592 B3U in ref
20 B2u 1274 -25 B2u 1299 B3U in ref
21 B2u 1035 -31 B2u 1066 B3U in ref
22 B2u 381 -27 B2u 408 B3U in ref
23 B3g 3063 19 B3g 3044 B1G in ref
24 B3g 1347 -27 B3g 1374 B1G in ref
25 B3g 1185 -26 B3g 1211 B1G in ref
26 B3g 567 -33 B3g 600 B1G in ref
27 B3g 417 -59 B3g 476 B1G in ref
28 B3u 820 -62 B3u 882 B1U in ref
29 B3u 459 -46 B3u 505 B1U in ref
30 B3u 75 -34 B3u 109 B1U in ref
The calculated vibrational frequencies were scaled by 0.9528

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.