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

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)

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2980 21 A1 2959  
2 A1 2955 25 A1 2930  
3 A1 1510 37 A1 1473  
4 A1 1467 6 A1 1461  
5 A1 1317 -25 A1 1342  
6 A1 994 -140 A1 1134  
7 A1 848 -170 A1 1018  
8 A1 766 -142 A1 908  
9 A2 3004 4 A2 3000  
10 A2 1208 -75 A2 1283  
11 A2 1090 -95 A2 1185  
12 A2 836 -150 A2 986  
13 B1 3041 34 B1 3007  
14 B1 3002 62 B1 2940  
15 B1 1166 -59 B1 1225  
16 B1 1076 -66 B1 1142  
17 B1 756 -80 B1 836  
18 B1 77 -13 B1 90  
19 B2 2946 -20 B2 2966  
20 B2 1486 -22 B2 1508  
21 B2 1267 -191 B2 1458  
22 B2 1243 -120 B2 1363  
23 B2 957 -271 B2 1228  
24 B2 906 -30 B2 936  
The calculated vibrational frequencies were scaled by 0.9577

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.