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)

HF/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2922 -37 A1 2959  
2 A1 2892 -38 A1 2930  
3 A1 1523 50 A1 1473  
4 A1 1467 6 A1 1461  
5 A1 1378 36 A1 1342  
6 A1 1032 -102 A1 1134  
7 A1 927 -91 A1 1018  
8 A1 811 -97 A1 908  
9 A2 2926 -74 A2 3000  
10 A2 1211 -72 A2 1283  
11 A2 1145 -40 A2 1185  
12 A2 815 -171 A2 986  
13 B1 2969 -38 B1 3007  
14 B1 2925 -15 B1 2940  
15 B1 1187 -38 B1 1225  
16 B1 1143 1 B1 1142  
17 B1 744 -92 B1 836  
18 B1 81 -9 B1 90  
19 B2 2883 -83 B2 2966  
20 B2 1495 -13 B2 1508  
21 B2 1302 -156 B2 1458  
22 B2 1259 -104 B2 1363  
23 B2 1057 -171 B2 1228  
24 B2 910 -26 B2 936  
The calculated vibrational frequencies were scaled by 0.9026

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.