National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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)

BLYP/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3039 80 A1 2959  
2 A1 2935 5 A1 2930  
3 A' 2967 1494 A1 1473  
4 A1 1452 -9 A1 1461  
5 A' 1495 153 A1 1342  
6 A1 989 -145 A1 1134  
7 A' 1321 303 A1 1018  
8 A1 774 -134 A1 908  
9 A' 1097 -1903 A2 3000  
10 A2 1191 -92 A2 1283  
11 A' 862 -323 A2 1185  
12 A2 814 -172 A2 986  
13 A' 748 -2259 B1 3007  
14 B1 2967 27 B1 2940  
15 A" 2969 1744 B1 1225  
16 B1 1097 -45 B1 1142  
17 A" 1468 632 B1 836  
18 B1 28 -62 B1 90  
19 A" 1216 -1750 B2 2966  
20 B2 1468 -40 B2 1508  
21 A" 1111 -347 B2 1458  
22 B2 1216 -147 B2 1363  
23 A" 903 -325 B2 1228  
24 B2 902 -34 B2 936  
The calculated vibrational frequencies were scaled by 0.9947

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.