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 C2H5F (fluoroethane)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3120 117 A' 3003  
2 A' 2968 27 A' 2941  
3 A' 2849 -66 A' 2915  
4 A' 1524 45 A' 1479  
5 A' 1492 43 A' 1449  
6 A' 1395 0 A' 1395  
7 A' 1355 -10 A' 1365  
8 A' 1096 -12 A' 1108  
9 A' 990 -58 A' 1048  
10 A' 847 -33 A' 880  
11 A' 362 -53 A' 415  
12 A" 3126 123 A" 3003  
13 A" 2927 -76 A" 3003  
14 A" 1510 61 A" 1449  
15 A" 1232 -45 A" 1277  
16 A" 1108   A"   1048 questionable
17 A" 768 -42 A" 810  
18 A" 188 -55 A" 243  
The calculated vibrational frequencies were scaled by 0.9252

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.