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 C4H6O (Cyclobutanone)

B3LYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2984 50 A1 2934  
2 A1 2960 68 A1 2892  
3 A1 1732 -82 A1 1814  
4 A1 1480 10 A1 1470  
5 A1 1434 33 A1 1401  
6 A1 1223 -68 A1 1291  
7 A1 935 -82 A1 1017  
8 A1 817 -31 A1 848  
9 A1 650 -17 A1 667  
10 A2 3009 30 A2 2979  
11 A2 1193 -3 A2 1196  
12 A2 944 -219 A2 1163  
13 A2 660 -249 A2 909  
14 B1 3039 34 B1 3005 B1 and B2 switched
15 B1 3003 24 B1 2979  
16 B1 1193 -16 B1 1209  
17 B1 1087 14 B1 1073  
18 B1 740 6 B1 734  
19 B1 398 3 B1 395  
20 B1 64 1 B1 63  
21 B2 2955 21 B2 2934 B1 and B2 switched
22 B2 1422 21 B2 1401  
23 B2 1255 -75 B2 1330  
24 B2 1184 -59 B2 1243  
25 B2 1058 -67 B2 1125  
26 B2 894 -63 B2 957  
27 B2 438 -19 B2 457  
The calculated vibrational frequencies were scaled by 0.962

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.