return to home page

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

Compare vibrational frequencies in CCCBDB for C6H4O2 (parabenzoquinone)

HF/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3073 11 Ag 3062  
2 Ag 1798 112 Ag 1686  
3 Ag 1668 1 Ag 1667  
4 Ag 1134 -13 Ag 1147  
5 Ag 746 -24 Ag 770  
6 Ag 436 -7 Ag 443  
7 Au 1016   Au    
8 Au 342   Au    
9 B1g 757 12 B1g 745 B2G in ref
10 B1u 3054 -8 B1u 3062 B2G in ref
11 B1u 1776 108 B1u 1668 B2G in ref
12 B1u 1350 -4 B1u 1354 B2G in ref
13 B1u 925 -19 B1u 944 B2G in ref
14 B1u 731 3 B1u 728 B2G in ref
15 B2g 1018 20 B2g 998 B3G in ref
16 B2g 803 9 B2g 794 B3G in ref
17 B2g 232 -9 B2g 241 B3G in ref
18 B2u 3071 9 B2u 3062 B3U in ref
19 B2u 1652 60 B2u 1592 B3U in ref
20 B2u 1298 -1 B2u 1299 B3U in ref
21 B2u 1059 -7 B2u 1066 B3U in ref
22 B2u 408 -0 B2u 408 B3U in ref
23 B3g 3054 10 B3g 3044 B1G in ref
24 B3g 1382 8 B3g 1374 B1G in ref
25 B3g 1213 2 B3g 1211 B1G in ref
26 B3g 587 -13 B3g 600 B1G in ref
27 B3g 442 -34 B3g 476 B1G in ref
28 B3u 910 28 B3u 882 B1U in ref
29 B3u 511 6 B3u 505 B1U in ref
30 B3u 88 -20 B3u 109 B1U in ref
The calculated vibrational frequencies were scaled by 0.9106

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.