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)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3012 53 A1 2959  
2 A1 2915 -15 A1 2930  
3 A1 1508 35 A1 1473  
4 A1 1481 20 A1 1461  
5 A1 1297 -45 A1 1342  
6 A1 981 -153 A1 1134  
7 A1 875 -143 A1 1018  
8 A1 748 -160 A1 908  
9 A2 3005 5 A2 3000  
10 A2 1174 -109 A2 1283  
11 A2 1045 -140 A2 1185  
12 A2 800 -186 A2 986  
13 B1 3125 118 B1 3007  
14 B1 3007 67 B1 2940  
15 B1 1135 -90 B1 1225  
16 B1 1013 -129 B1 1142  
17 B1 730 -106 B1 836  
18 B1 102 12 B1 90  
19 B2 2908 -58 B2 2966  
20 B2 1486 -22 B2 1508  
21 B2 1232 -226 B2 1458  
22 B2 1209 -154 B2 1363  
23 B2 992 -236 B2 1228  
24 B2 919 -17 B2 936  
The calculated vibrational frequencies were scaled by 0.9252

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.