National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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)

MP2/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3047 88 A1 2959  
2 A' 3004 74 A1 2930  
3 A' 2978 1505 A1 1473  
4 A' 2932 1471 A1 1461  
5 A' 1494 152 A1 1342  
6 A' 1444 310 A1 1134  
7 A' 1316 298 A1 1018  
8 A' 1157 249 A1 908  
9 A' 1105 -1895 A2 3000  
10 A' 1007 -276 A2 1283  
11 A' 883 -302 A2 1185  
12 A' 823 -163 A2 986  
13 A' 668 -2339 B1 3007  
14 A' 150 -2790 B1 2940  
15 A" 3005 1780 B1 1225  
16 A" 2928 1786 B1 1142  
17 A" 1467 631 B1 836  
18 A" 1257 1168 B1 90  
19 A" 1221 -1745 B2 2966  
20 A" 1170 -338 B2 1508  
21 A" 1096 -362 B2 1458  
22 A" 970 -393 B2 1363  
23 A" 922 -306 B2 1228  
24 A" 805 -131 B2 936  
The calculated vibrational frequencies were scaled by 0.9406

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.