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)

mPW1PW91/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3042 83 A1 2959  
2 A1 2930 -0 A1 2930  
3 A' 2971 1498 A1 1473  
4 A1 1419 -42 A1 1461  
5 A' 1468 126 A1 1342  
6 A1 1028 -106 A1 1134  
7 A' 1311 293 A1 1018  
8 A1 781 -127 A1 908  
9 A' 1096 -1904 A2 3000  
10 A2 1178 -105 A2 1283  
11 A' 914 -271 A2 1185  
12 A2 799 -187 A2 986  
13 A' 734 -2273 B1 3007  
14 B1 2971 31 B1 2940  
15 A" 2973 1748 B1 1225  
16 B1 1096 -46 B1 1142  
17 A" 1440 604 B1 836  
18 B1 34 -55 B1 90  
19 A" 1197 -1769 B2 2966  
20 B2 1440 -68 B2 1508  
21 A" 1110 -348 B2 1458  
22 B2 1197 -166 B2 1363  
23 A" 925 -303 B2 1228  
24 B2 925 -11 B2 936  
The calculated vibrational frequencies were scaled by 0.9583

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.