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 CHOCH(CH3)CH3 (Propanal, 2-methyl-)

HF/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2955 -19 A' 2974  
2 A' 2948 -5 A' 2953  
3 A' 2915 -25 A' 2940  
4 A' 2881 5 A' 2876  
5 A' 2864 107 A' 2757  
6 A' 1726 -26 A' 1752  
7 A' 1504 30 A' 1474  
8 A' 1498 49 A' 1449  
9 A' 1434 35 A' 1399  
10 A' 1398 17 A' 1381  
11 A' 1329 0 A' 1329  
12 A' 1189 7 A' 1182  
13 A' 1182 44 A' 1138  
14 A' 910 -12 A' 922  
15 A' 826 26 A' 800  
16 A' 529 -103 A' 632  
17 A' 348 -47 A' 395  
18 A' 329 57 A' 272  
19 A' 225 13 A' 212  
20 A" 2952 -38 A" 2990  
21 A" 2938 -44 A" 2982  
22 A" 2875 -10 A" 2885  
23 A" 1489 22 A" 1467  
24 A" 1486 34 A" 1452  
25 A" 1415 -22 A" 1437  
26 A" 1341 51 A" 1290  
27 A" 1128 19 A" 1109  
28 A" 963 -2 A" 965  
29 A" 963 21 A" 942  
30 A" 933 0 A" 933  
31 A" 327 -24 A" 351  
32 A" 203 -24 A" 227  
33 A" 56 -19 A" 75  
The calculated vibrational frequencies were scaled by 0.9029

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.