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 C4H6 (Cyclobutene)

MP2=FULL/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3092 32 A1 3060  
2 A1 2944 9 A1 2935  
3 A1 1533 -37 A1 1570  
4 A1 1445 -5 A1 1450  
5 A1 1177 -99 A1 1276  
6 A1 1095 -91 A1 1186  
7 A1 971 -142 A1 1113  
8 A1 869 -17 A1 886  
9 A2 2995 40 A2 2955  
10 A2 1105 -171 A2 1276  
11 A2 986 -95 A2 1081  
12 A2 851 1 A2 850  
13 A2 269 -56 A2 325  
14 B1 3006 51 B1 2955  
15 B1 1046 -28 B1 1074  
16 B1 834 -12 B1 846  
17 B1 613 -22 B1 635  
18 B2 3063 16 B2 3047  
19 B2 2940 24 B2 2916  
20 B2 1422 -5 B2 1427  
21 B2 1276 -18 B2 1294  
22 B2 1183 -31 B2 1214  
23 B2 877 -11 B2 888  
24 B2 802 62 B2 740  
The calculated vibrational frequencies were scaled by 0.9392

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.