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 CH3SCH2CH3 (Ethane, (methylthio)-)

B3PW91/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3020 29 A' 2991  
2 A' 3009 52 A' 2957  
3 A' 2938 18 A' 2920  
4 A' 2933 62 A' 2871  
5 A' 2927 97 A' 2830  
6 A' 1499 38 A' 1461  
7 A' 1481 46 A' 1435  
8 A' 1472 45 A' 1427  
9 A' 1399 22 A' 1377  
10 A' 1360 39 A' 1321  
11 A' 1278 16 A' 1262  
12 A' 1068 8 A' 1060  
13 A' 967   A'    
14 A' 949 -19 A' 968  
15 A' 697 -30 A' 727  
16 A' 656 2 A' 654  
17 A' 339 -14 A' 353  
18 A' 188 -39 A' 227  
19 A" 3017 26 A" 2991  
20 A" 3003 46 A" 2957  
21 A" 2976 56 A" 2920  
22 A" 1492 43 A" 1449  
23 A" 1470 35 A" 1435  
24 A" 1253 14 A" 1239  
25 A" 1040   A"    
26 A" 967 13 A" 954  
27 A" 787 30 A" 757  
28 A" 233   A"    
29 A" 165   A"    
30 A" 73   A"    
The calculated vibrational frequencies were scaled by 0.9594

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.