National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Compare vibrational frequencies in CCCBDB for C4H4 (cyclobutadiene)

PBEPBE/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3070 -70 Ag 3140 CH str
2 Ag 1492 -186 Ag 1678 C=C str
3 Ag 1025 -34 Ag 1059 CH def
4 Ag 867 -122 Ag 989 CH def
5 Au 830        
6 Au 506        
7 B1g 822        
8 B1u 3054 -70 B1u 3124 CH str
9 B1u 1479 -48 B1u 1527 C=C str
10 B1u 988 -40 B1u 1028 CH def
11 B2g 578 47 B2g 531 CH OPLA
12 B2u 3032 -73 B2u 3105 CH str
13 B2u 1161 -83 B2u 1244 CH def
14 B2u 587 -132 B2u 719 ring def
15 B3g 3017 -76 B3g 3093 CH str
16 B3g 1107        
17 B3g 818        
18 B3u 575 -1 B3u 576 CH OPLA
The calculated vibrational frequencies were scaled by 0.9535

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.