return to home page

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

Compare vibrational frequencies in CCCBDB for C6H4O2 (parabenzoquinone)

LSDA/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3100 38 Ag 3062  
2 Ag 1676 -10 Ag 1686  
3 Ag 1642 -25 Ag 1667  
4 Ag 1082 -65 Ag 1147  
5 Ag 785 15 Ag 770  
6 Ag 439 -4 Ag 443  
7 Au 967   Au    
8 Au 313   Au    
9 B1g 722 -23 B1g 745 B2G in ref
10 B1u 3081 19 B1u 3062 B2G in ref
11 B1u 1681 13 B1u 1668 B2G in ref
12 B1u 1296 -58 B1u 1354 B2G in ref
13 B1u 911 -33 B1u 944 B2G in ref
14 B1u 743 15 B1u 728 B2G in ref
15 B2g 979 -19 B2g 998 B3G in ref
16 B2g 800 6 B2g 794 B3G in ref
17 B2g 214 -27 B2g 241 B3G in ref
18 B2u 3098 36 B2u 3062 B3U in ref
19 B2u 1611 19 B2u 1592 B3U in ref
20 B2u 1298 -1 B2u 1299 B3U in ref
21 B2u 1022 -44 B2u 1066 B3U in ref
22 B2u 398 -10 B2u 408 B3U in ref
23 B3g 3082 38 B3g 3044 B1G in ref
24 B3g 1356 -18 B3g 1374 B1G in ref
25 B3g 1181 -30 B3g 1211 B1G in ref
26 B3g 586 -14 B3g 600 B1G in ref
27 B3g 425 -51 B3g 476 B1G in ref
28 B3u 879 -3 B3u 882 B1U in ref
29 B3u 491 -14 B3u 505 B1U in ref
30 B3u 88 -21 B3u 109 B1U in ref
The calculated vibrational frequencies were scaled by 0.9887

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.