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 C3H6O (Oxetane)

HF/aug-cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2970 11 A1 2959  
2 A1 2896 -34 A1 2930  
3 A' 2923 1450 A1 1473  
4 A1 1470 9 A1 1461  
5 A' 1523 181 A1 1342  
6 A1 1033 -101 A1 1134  
7 A' 1376 358 A1 1018  
8 A1 812 -96 A1 908  
9 A' 1149 -1851 A2 3000  
10 A2 1213 -70 A2 1283  
11 A' 926 -259 A2 1185  
12 A2 812 -174 A2 986  
13 A' 746 -2261 B1 3007  
14 B1 2923 -17 B1 2940  
15 A" 2926 1701 B1 1225  
16 B1 1149 7 B1 1142  
17 A" 1496 660 B1 836  
18 B1 73 -17 B1 90  
19 A" 1257 -1709 B2 2966  
20 B2 1496 -12 B2 1508  
21 A" 1151 -307 B2 1458  
22 B2 1257 -106 B2 1363  
23 A" 907 -321 B2 1228  
24 B2 907 -29 B2 936  
The calculated vibrational frequencies were scaled by 0.9104

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.