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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VIIILinks to other sites
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/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3048 57 A' 2991  
2 A' 3001 44 A' 2957  
3 A' 2925 5 A' 2920  
4 A' 2915 44 A' 2871  
5 A' 2902 72 A' 2830  
6 A' 1484 23 A' 1461  
7 A' 1465 30 A' 1435  
8 A' 1456 29 A' 1427  
9 A' 1422 45 A' 1377  
10 A' 1370 49 A' 1321  
11 A' 1310 48 A' 1262  
12 A' 1072 12 A' 1060  
13 A' 981   A'    
14 A' 960 -8 A' 968  
15 A' 669 -58 A' 727  
16 A' 622 -32 A' 654  
17 A' 318 -35 A' 353  
18 A' 178 -49 A' 227  
19 A" 3035 44 A" 2991  
20 A" 3018 61 A" 2957  
21 A" 2993 73 A" 2920  
22 A" 1471 22 A" 1449  
23 A" 1437 2 A" 1435  
24 A" 1246 7 A" 1239  
25 A" 1043   A"    
26 A" 961 7 A" 954  
27 A" 777 20 A" 757  
28 A" 241   A"    
29 A" 107   A"    
30 A" 40   A"    
The calculated vibrational frequencies were scaled by 0.976

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.