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 CH3COCH3 (Acetone)

HF/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2979 -40 A1 3019  
2 A1 2876 -61 A1 2937  
3 A1 1820 89 A1 1731  
4 A1 1437 2 A1 1435  
5 A1 1373 9 A1 1364  
6 A1 1065 -1 A1 1066  
7 A1 758 -19 A1 777  
8 A1 361 -24 A1 385  
9 A2 2922 -41 A2 2963  
10 A2 1436 10 A2 1426  
11 A2 871 -6 A2 877  
12 A2 58 -19 A2 77  
13 B1 2931 -41 B1 2972  
14 B1 1456 2 B1 1454  
15 B1 1111 20 B1 1091  
16 B1 482 -2 B1 484  
17 B1 141 16 B1 125  
18 B2 2978 -41 B2 3019  
19 B2 2870 -67 B2 2937  
20 B2 1430 20 B2 1410  
21 B2 1382 18 B2 1364  
22 B2 1207 -9 B2 1216  
23 B2 874 -17 B2 891  
24 B2 517 -13 B2 530  
The calculated vibrational frequencies were scaled by 0.9055

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.