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 C5H12 (Propane, 2,2-dimethyl-)

LSDA/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2918 9 A1 2909  
2 A1 1387 6 A1 1381  
3 A1 736 3 A1 733  
4 A2 284 86 A2 198  
5 E 2999 44 E 2955  
6 E 1461 10 E 1451  
7 E 1069 70 E 999  
8 E 338 3 E 335  
9 T1 2998 23 T1 2975  
10 T1 1451 -10 T1 1461  
11 T1 950 18 T1 932  
12 T1 340 137 T1 203  
13 T2 3001 42 T2 2959  
14 T2 2914 38 T2 2876  
15 T2 1493 18 T2 1475  
16 T2 1354 -18 T2 1372  
17 T2 1261 5 T2 1256  
18 T2 938 13 T2 925  
19 T2 409 -9 T2 418  
The calculated vibrational frequencies were scaled by 0.982

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.