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

Compare vibrational frequencies in CCCBDB for C6H4O2 (parabenzoquinone)

QCISD/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 ?a 3068 6 Ag 3062  
2 ?a 2982 1296 Ag 1686  
3 ?a 1697 30 Ag 1667  
4 ?a 1633 486 Ag 1147  
5 ?a 1564 794 Ag 770  
6 ?a 1318 875 Ag 443  
7 ?a 1110   Au    
8 ?a 1004   Au    
9 ?a 763 18 B1g 745 B2G in ref
10 ?a 724 -2338 B1u 3062 B2G in ref
11 ?a 474 -1194 B1u 1668 B2G in ref
12 ?a 361 -993 B1u 1354 B2G in ref
13 ?a 304 -640 B1u 944 B2G in ref
14 ?a 87 -641 B1u 728 B2G in ref
15 ?a 215i -1213 B2g 998 B3G in ref
16 ?a 664i -1458 B2g 794 B3G in ref
17 B3g 3121 2880 B2g 241 B3G in ref
18 B3g 3086 24 B2u 3062 B3U in ref
19 B3g 1704 112 B2u 1592 B3U in ref
20 B3g 1571 272 B2u 1299 B3U in ref
21 B3g 1417 351 B2u 1066 B3U in ref
22 B3g 1075 667 B2u 408 B3U in ref
23 B3g 953 -2091 B3g 3044 B1G in ref
24 B3g 813 -561 B3g 1374 B1G in ref
25 B3g 722 -489 B3g 1211 B1G in ref
26 B3g 628 28 B3g 600 B1G in ref
27 B3g 495 19 B3g 476 B1G in ref
28 B3g 285 -597 B3u 882 B1U in ref
29 B3g 162i -667 B3u 505 B1U in ref
30 B3g 897i -1005 B3u 109 B1U in ref
The calculated vibrational frequencies were scaled by 0.9454

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.