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
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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/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3057 66 A' 2991  
2 A' 3011 54 A' 2957  
3 A' 2941 21 A' 2920  
4 A' 2931 60 A' 2871  
5 A' 2915 85 A' 2830  
6 A' 1482 21 A' 1461  
7 A' 1465 30 A' 1435  
8 A' 1455 28 A' 1427  
9 A' 1408 31 A' 1377  
10 A' 1364 43 A' 1321  
11 A' 1306 44 A' 1262  
12 A' 1064 4 A' 1060  
13 A' 973   A'    
14 A' 960 -8 A' 968  
15 A' 657 -70 A' 727  
16 A' 615 -39 A' 654  
17 A' 324 -29 A' 353  
18 A' 183 -44 A' 227  
19 A" 3047 56 A" 2991  
20 A" 3026 69 A" 2957  
21 A" 3004 84 A" 2920  
22 A" 1471 22 A" 1449  
23 A" 1446 11 A" 1435  
24 A" 1250 11 A" 1239  
25 A" 1046   A"    
26 A" 966 12 A" 954  
27 A" 787 30 A" 757  
28 A" 233   A"    
29 A" 118   A"    
30 A" 54   A"    
The calculated vibrational frequencies were scaled by 0.9631

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.