return to home page

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

Compare vibrational frequencies in CCCBDB for C6H4O2 (parabenzoquinone)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3091 29 Ag 3062  
2 Ag 1557 -129 Ag 1686  
3 Ag 1456 -211 Ag 1667  
4 Ag 1106 -41 Ag 1147  
5 Ag 679 -91 Ag 770  
6 Ag 405 -38 Ag 443  
7 Au 940   Au    
8 Au 304   Au    
9 B1g 680 -65 B1g 745 B2G in ref
10 B1u 3068 6 B1u 3062 B2G in ref
11 B1u 1493 -175 B1u 1668 B2G in ref
12 B1u 1313 -41 B1u 1354 B2G in ref
13 B1u 848 -96 B1u 944 B2G in ref
14 B1u 679 -49 B1u 728 B2G in ref
15 B2g 943 -55 B2g 998 B3G in ref
16 B2g 685 -109 B2g 794 B3G in ref
17 B2g 210 -31 B2g 241 B3G in ref
18 B2u 3088 26 B2u 3062 B3U in ref
19 B2u 1510 -82 B2u 1592 B3U in ref
20 B2u 1184 -115 B2u 1299 B3U in ref
21 B2u 992 -74 B2u 1066 B3U in ref
22 B2u 338 -70 B2u 408 B3U in ref
23 B3g 3068 24 B3g 3044 B1G in ref
24 B3g 1307 -67 B3g 1374 B1G in ref
25 B3g 1095 -116 B3g 1211 B1G in ref
26 B3g 537 -63 B3g 600 B1G in ref
27 B3g 401 -75 B3g 476 B1G in ref
28 B3u 780 -102 B3u 882 B1U in ref
29 B3u 434 -71 B3u 505 B1U in ref
30 B3u 79 -29 B3u 109 B1U in ref
The calculated vibrational frequencies were scaled by 0.9252

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.