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 CH3CHClCH3 (Propane, 2-chloro-)

mPW1PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3025 20 A' 3005  
2 A' 3000 45 A' 2955  
3 A' 2983 56 A' 2927  
4 A' 2913 35 A' 2878  
5 A' 1473 1 A' 1472  
6 A' 1458 4 A' 1454  
7 A' 1397 7 A' 1390  
8 A' 1242 -28 A' 1270  
9 A' 1162 -1 A' 1163  
10 A' 1052 -13 A' 1065  
11 A' 872 -16 A' 888  
12 A' 556 -77 A' 633  
13 A' 403 -15 A' 418  
14 A' 320 -16 A' 336  
15 A' 251 -2 A' 253  
16 A" 3019 22 A" 2997  
17 A" 2991 6 A" 2985  
18 A" 2909 -38 A" 2947  
19 A" 1454 -18 A" 1472  
20 A" 1445 -9 A" 1454  
21 A" 1382 5 A" 1377  
22 A" 1328 -6 A" 1334  
23 A" 1129 6 A" 1123  
24 A" 938 -34 A" 972  
25 A" 929 -7 A" 936  
26 A" 299 -18 A" 317  
27 A" 224 -52 A" 276  
The calculated vibrational frequencies were scaled by 0.9466

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.