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 CH3COCH2CH3 (2-Butanone)

HF/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2985 2 A' 2983  
2 A' 2950 -33 A' 2983  
3 A' 2893 -17 A' 2910  
4 A' 2884 -26 A' 2910  
5 A' 2868 -16 A' 2884  
6 A' 1811 95 A' 1716  
7 A' 1477 17 A' 1460  
8 A' 1451 29 A' 1422  
9 A' 1444 31 A' 1413  
10 A' 1412 39 A' 1373  
11 A' 1395 49 A' 1346  
12 A' 1370 107 A' 1263  
13 A' 1170 -12 A' 1182  
14 A' 1085 -4 A' 1089  
15 A' 964 -33 A' 997  
16 A' 929 -10 A' 939  
17 A' 743 -17 A' 760  
18 A' 571 -19 A' 590  
19 A' 384 -29 A' 413  
20 A' 240 -20 A' 260  
21 A" 2964 -19 A" 2983  
22 A" 2933 -50 A" 2983  
23 A" 2892 -49 A" 2941  
24 A" 1473 13 A" 1460  
25 A" 1458 45 A" 1413  
26 A" 1266 3 A" 1263  
27 A" 1124 16 A" 1108  
28 A" 942 -10 A" 952  
29 A" 742 -26 A" 768  
30 A" 464 4 A" 460  
31 A" 211 10 A" 201  
32 A" 99 -7 A" 106  
33 A" 28 -59 A" 87  
The calculated vibrational frequencies were scaled by 0.8985

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.