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)

mPW1PW91/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3017 58 A1 2959  
2 A1 2914 -16 A1 2930  
3 A' 2949 1476 A1 1473  
4 A1 1441 -20 A1 1461  
5 A' 1496 154 A1 1342  
6 A1 1030 -104 A1 1134  
7 A' 1342 324 A1 1018  
8 A1 788 -120 A1 908  
9 A' 1116 -1884 A2 3000  
10 A2 1198 -85 A2 1283  
11 A' 918 -267 A2 1185  
12 A2 813 -173 A2 986  
13 A' 739 -2268 B1 3007  
14 B1 2949 9 B1 2940  
15 A" 2951 1726 B1 1225  
16 B1 1117 -25 B1 1142  
17 A" 1468 632 B1 836  
18 B1 76 -14 B1 90  
19 A" 1222 -1744 B2 2966  
20 B2 1468 -40 B2 1508  
21 A" 1131 -327 B2 1458  
22 B2 1221 -142 B2 1363  
23 A" 927 -301 B2 1228  
24 B2 927 -9 B2 936  
The calculated vibrational frequencies were scaled by 0.9544

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.