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)

B3LYP/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2970 11 A1 2959  
2 A1 2920 -10 A1 2930  
3 A1 1497 24 A1 1473  
4 A1 1446 -15 A1 1461  
5 A1 1340 -2 A1 1342  
6 A1 1010 -124 A1 1134  
7 A1 894 -124 A1 1018  
8 A1 791 -117 A1 908  
9 A2 2952 -48 A2 3000  
10 A2 1199 -84 A2 1283  
11 A2 1125 -60 A2 1185  
12 A2 819 -167 A2 986  
13 B1 3021 14 B1 3007  
14 B1 2951 11 B1 2940  
15 B1 1160 -65 B1 1225  
16 B1 1115 -27 B1 1142  
17 B1 747 -89 B1 836  
18 B1 87 -3 B1 90  
19 B2 2910 -56 B2 2966  
20 B2 1469 -39 B2 1508  
21 B2 1276 -182 B2 1458  
22 B2 1229 -134 B2 1363  
23 B2 996 -232 B2 1228  
24 B2 914 -22 B2 936  
The calculated vibrational frequencies were scaled by 0.9668

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.