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)

HF/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2963 4 A1 2959  
2 A1 2942 12 A1 2930  
3 A1 1513 40 A1 1473  
4 A1 1474 13 A1 1461  
5 A1 1349 7 A1 1342  
6 A1 992 -142 A1 1134  
7 A1 884 -134 A1 1018  
8 A1 805 -103 A1 908  
9 A2 3004 4 A2 3000  
10 A2 1212 -71 A2 1283  
11 A2 1103 -82 A2 1185  
12 A2 823 -163 A2 986  
13 B1 3023 16 B1 3007  
14 B1 2993 53 B1 2940  
15 B1 1177 -48 B1 1225  
16 B1 1110 -32 B1 1142  
17 B1 751 -85 B1 836  
18 B1 113 24 B1 90  
19 B2 2944 -22 B2 2966  
20 B2 1489 -19 B2 1508  
21 B2 1289 -169 B2 1458  
22 B2 1269 -94 B2 1363  
23 B2 996 -232 B2 1228  
24 B2 912 -24 B2 936  
The calculated vibrational frequencies were scaled by 0.9014

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.