National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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

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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH3SCH2CH3 (Ethane, (methylthio)-)

HF/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3018 27 A' 2991  
2 A' 2958 1 A' 2957  
3 A' 2926 6 A' 2920  
4 A' 2910 39 A' 2871  
5 A' 2883 53 A' 2830  
6 A' 1486 25 A' 1461  
7 A' 1478 43 A' 1435  
8 A' 1469 42 A' 1427  
9 A' 1415 38 A' 1377  
10 A' 1367 46 A' 1321  
11 A' 1305 43 A' 1262  
12 A' 1080 20 A' 1060  
13 A' 979   A'    
14 A' 972 4 A' 968  
15 A' 665 -62 A' 727  
16 A' 618 -36 A' 654  
17 A' 327 -26 A' 353  
18 A' 183 -44 A' 227  
19 A" 3007 16 A" 2991  
20 A" 2989 32 A" 2957  
21 A" 2964 44 A" 2920  
22 A" 1478 29 A" 1449  
23 A" 1463 28 A" 1435  
24 A" 1257 18 A" 1239  
25 A" 1051   A"    
26 A" 978 24 A" 954  
27 A" 786 29 A" 757  
28 A" 225   A"    
29 A" 147   A"    
30 A" 69   A"    
The calculated vibrational frequencies were scaled by 0.8999

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.