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

Compare vibrational frequencies in CCCBDB for C4H4 (cyclobutadiene)

BLYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3184 44 Ag 3140 CH str
2 Ag 1545 -133 Ag 1678 C=C str
3 Ag 1068 9 Ag 1059 CH def
4 Ag 882 -107 Ag 989 CH def
5 Au 867        
6 Au 532        
7 B1g 853        
8 B1u 3168 44 B1u 3124 CH str
9 B1u 1531 4 B1u 1527 C=C str
10 B1u 1035 7 B1u 1028 CH def
11 B2g 600 69 B2g 531 CH OPLA
12 B2u 3146 41 B2u 3105 CH str
13 B2u 1217 -27 B2u 1244 CH def
14 B2u 584 -135 B2u 719 ring def
15 B3g 3131 38 B3g 3093 CH str
16 B3g 1158        
17 B3g 860        
18 B3u 592 16 B3u 576 CH OPLA
The calculated vibrational frequencies were scaled by 0.9945

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.