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 C4H6S (Thiophene, 2,3-dihydro-)

DREIDING

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3066 A 3066  
2   -3063 A 3063  
3   -2957 A 2957  
4   -2939 A 2939  
5   -2880 A 2880  
6   -2863 A 2863  
7   -1543 A 1543  
8   -1463 A 1463  
9   -1407 A 1407  
10   -1283 A 1283  
11   -1255 A 1255  
12   -1197 A 1197  
13   -1173 A 1173  
14   -1125 A 1125  
15   -1091 A 1091  
16   -1077 A 1077  
17   -1029 A 1029  
18   -973 A 973  
19   -928 A 928  
20   -887 A 887  
21   -781 A 781  
22   -761 A 761  
23   -687 A 687  
24   -594 A 594  
25   -513 A 513  
26   -393 A 393  
27     A    
The calculated vibrational frequencies were scaled by 0.936

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.