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
XIVReaction data
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)-)

HF/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3015 24 A' 2991  
2 A' 2949 -8 A' 2957  
3 A' 2923 3 A' 2920  
4 A' 2916 45 A' 2871  
5 A' 2885 55 A' 2830  
6 A' 1498 37 A' 1461  
7 A' 1488 53 A' 1435  
8 A' 1478 51 A' 1427  
9 A' 1431 54 A' 1377  
10 A' 1368 47 A' 1321  
11 A' 1306 44 A' 1262  
12 A' 1085 25 A' 1060  
13 A' 977   A'    
14 A' 971 3 A' 968  
15 A' 662 -65 A' 727  
16 A' 617 -37 A' 654  
17 A' 328 -25 A' 353  
18 A' 182 -45 A' 227  
19 A" 3003 12 A" 2991  
20 A" 2982 25 A" 2957  
21 A" 2955 35 A" 2920  
22 A" 1491 42 A" 1449  
23 A" 1472 37 A" 1435  
24 A" 1267 28 A" 1239  
25 A" 1050   A"    
26 A" 973 19 A" 954  
27 A" 793 36 A" 757  
28 A" 225   A"    
29 A" 144   A"    
30 A" 68   A"    
The calculated vibrational frequencies were scaled by 0.9029

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.