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

Compare vibrational frequencies in CCCBDB for C6H4O2 (parabenzoquinone)

mPW1PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3091 29 Ag 3062  
2 Ag 1700 14 Ag 1686  
3 Ag 1638 -29 Ag 1667  
4 Ag 1118 -29 Ag 1147  
5 Ag 754 -16 Ag 770  
6 Ag 437 -6 Ag 443  
7 Au 999   Au    
8 Au 327   Au    
9 B1g 737 -8 B1g 745 B2G in ref
10 B1u 3072 10 B1u 3062 B2G in ref
11 B1u 1701 33 B1u 1668 B2G in ref
12 B1u 1332 -22 B1u 1354 B2G in ref
13 B1u 919 -25 B1u 944 B2G in ref
14 B1u 732 4 B1u 728 B2G in ref
15 B2g 1005 7 B2g 998 B3G in ref
16 B2g 796 2 B2g 794 B3G in ref
17 B2g 228 -13 B2g 241 B3G in ref
18 B2u 3089 27 B2u 3062 B3U in ref
19 B2u 1606 14 B2u 1592 B3U in ref
20 B2u 1280 -19 B2u 1299 B3U in ref
21 B2u 1044 -22 B2u 1066 B3U in ref
22 B2u 400 -8 B2u 408 B3U in ref
23 B3g 3072 28 B3g 3044 B1G in ref
24 B3g 1354 -20 B3g 1374 B1G in ref
25 B3g 1194 -17 B3g 1211 B1G in ref
26 B3g 583 -17 B3g 600 B1G in ref
27 B3g 433 -43 B3g 476 B1G in ref
28 B3u 889 7 B3u 882 B1U in ref
29 B3u 497 -8 B3u 505 B1U in ref
30 B3u 89 -20 B3u 109 B1U in ref
The calculated vibrational frequencies were scaled by 0.9592

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.