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
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IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
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XVEntropy data
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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)-)

MP2/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3065 74 A' 2991  
2 A' 3012 55 A' 2957  
3 A' 2958 38 A' 2920  
4 A' 2955 84 A' 2871  
5 A' 2934 104 A' 2830  
6 A' 1506 45 A' 1461  
7 A' 1492 57 A' 1435  
8 A' 1482 55 A' 1427  
9 A' 1429 52 A' 1377  
10 A' 1369 48 A' 1321  
11 A' 1309 47 A' 1262  
12 A' 1077 17 A' 1060  
13 A' 985   A'    
14 A' 966 -2 A' 968  
15 A' 656 -71 A' 727  
16 A' 614 -40 A' 654  
17 A' 325 -28 A' 353  
18 A' 181 -46 A' 227  
19 A" 3054 63 A" 2991  
20 A" 3030 73 A" 2957  
21 A" 3008 88 A" 2920  
22 A" 1497 48 A" 1449  
23 A" 1469 34 A" 1435  
24 A" 1269 30 A" 1239  
25 A" 1049   A"    
26 A" 968 14 A" 954  
27 A" 791 34 A" 757  
28 A" 235   A"    
29 A" 138   A"    
30 A" 63   A"    
The calculated vibrational frequencies were scaled by 0.9568

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.