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

Compare vibrational frequencies in CCCBDB for C6H4O2 (parabenzoquinone)

PBEPBE/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3102 40 Ag 3062  
2 Ag 1640 -46 Ag 1686  
3 Ag 1614 -53 Ag 1667  
4 Ag 1116 -31 Ag 1147  
5 Ag 755 -15 Ag 770  
6 Ag 439 -4 Ag 443  
7 Au 986   Au    
8 Au 317   Au    
9 B1g 732 -13 B1g 745 B2G in ref
10 B1u 3082 20 B1u 3062 B2G in ref
11 B1u 1648 -20 B1u 1668 B2G in ref
12 B1u 1327 -27 B1u 1354 B2G in ref
13 B1u 917 -27 B1u 944 B2G in ref
14 B1u 733 5 B1u 728 B2G in ref
15 B2g 995 -3 B2g 998 B3G in ref
16 B2g 791 -3 B2g 794 B3G in ref
17 B2g 223 -18 B2g 241 B3G in ref
18 B2u 3100 38 B2u 3062 B3U in ref
19 B2u 1577 -15 B2u 1592 B3U in ref
20 B2u 1271 -28 B2u 1299 B3U in ref
21 B2u 1040 -26 B2u 1066 B3U in ref
22 B2u 396 -12 B2u 408 B3U in ref
23 B3g 3083 39 B3g 3044 B1G in ref
24 B3g 1343 -31 B3g 1374 B1G in ref
25 B3g 1187 -24 B3g 1211 B1G in ref
26 B3g 581 -19 B3g 600 B1G in ref
27 B3g 434 -42 B3g 476 B1G in ref
28 B3u 882 0 B3u 882 B1U in ref
29 B3u 492 -13 B3u 505 B1U in ref
30 B3u 89 -19 B3u 109 B1U in ref
The calculated vibrational frequencies were scaled by 0.9931

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.