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)

MP2/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3042 83 A1 2959  
2 A1 2928 -2 A1 2930  
3 A' 2974 1501 A1 1473  
4 A1 1428 -33 A1 1461  
5 A' 1480 138 A1 1342  
6 A1 1011 -123 A1 1134  
7 A' 1316 297 A1 1018  
8 A1 765 -143 A1 908  
9 A' 1104 -1896 A2 3000  
10 A2 1188 -95 A2 1283  
11 A' 893 -292 A2 1185  
12 A2 799 -187 A2 986  
13 A' 685 -2322 B1 3007  
14 B1 2975 35 B1 2940  
15 A" 2983 1758 B1 1225  
16 B1 1098 -44 B1 1142  
17 A" 1453 617 B1 836  
18 B1 68i -158 B1 90  
19 A" 1210 -1756 B2 2966  
20 B2 1455 -53 B2 1508  
21 A" 1114 -344 B2 1458  
22 B2 1201 -162 B2 1363  
23 A" 917 -311 B2 1228  
24 B2 917 -19 B2 936  
The calculated vibrational frequencies were scaled by 0.9495

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.