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 CH3C(SCH3)HCH3 (Propane, 2-(methylthio)-)

B1B95/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3042 71 A 2971  
2 A 3029 58 A 2971  
3 A 3025 54 A 2971  
4 A 3022 51 A 2971  
5 A 3013 42 A 2971  
6 A 3006 35 A 2971  
7 A 2934 16 A 2918  
8 A 2934 35 A 2899  
9 A 2931 64 A 2867  
10 A 2927 60 A 2867  
11 A 1414 -34 A 1448  
12 A 1403 -45 A 1448  
13 A 1396 -52 A 1448  
14 A 1392 -56 A 1448  
15 A 1388 -60 A 1448  
16 A 1373 -75 A 1448  
17 A 1333 -53 A 1386  
18 A 1323 -41 A 1364  
19 A 1278 -61 A 1339  
20 A 1264 -51 A 1315  
21 A 1202 -42 A 1244  
22 A 1123 -31 A 1154  
23 A 1101 -9 A 1110  
24 A 1016 -42 A 1058  
25 A 923   A    
26 A 910 -44 A 954  
27 A 904   A    
28 A 882 -42 A 924  
29 A 869 -13 A 882  
30 A 714 -10 A 724  
31 A 616 -16 A 632  
32 A 395 -32 A 427  
33 A 324 -12 A 336  
34 A 302   A    
35 A 239   A    
36 A 213   A    
37 A 170 -45 A 215  
38 A 112   A    
39 A 64   A    
The calculated vibrational frequencies were scaled by 0.9612

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.