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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3103 144 A1 2959  
2 A1 2928 -2 A1 2930  
3 A' 2990 1517 A1 1473  
4 A1 1472 11 A1 1461  
5 A' 1504 162 A1 1342  
6 A1 1001 -133 A1 1134  
7 A' 1315 297 A1 1018  
8 A1 767 -141 A1 908  
9 A' 1036 -1964 A2 3000  
10 A2 1179 -104 A2 1283  
11 A' 902 -283 A2 1185  
12 A2 788 -198 A2 986  
13 A' 721 -2286 B1 3007  
14 B1 3030 90 B1 2940  
15 A" 3028 1803 B1 1225  
16 B1 1036 -106 B1 1142  
17 A" 1485 649 B1 836  
18 B1 98 8 B1 90  
19 A" 1231 -1735 B2 2966  
20 B2 1485 -23 B2 1508  
21 A" 1058 -400 B2 1458  
22 B2 1231 -132 B2 1363  
23 A" 931 -297 B2 1228  
24 B2 931 -5 B2 936  
The calculated vibrational frequencies were scaled by 0.8719

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.