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
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
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 C5H10S (2H-Thiopyran, tetrahydro-)

PBEPBE/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3047 99 A' 2948  
2 A 3007 78 A' 2929  
3 A 2987 58 A' 2929  
4 A 2975 71 A' 2904  
5 A 2942 64 A' 2878  
6 A 2932 83 A' 2849  
7 A 1481 30 A' 1451  
8 A 1471 31 A' 1440  
9 A 1455 29 A' 1426  
10 A 1346 -2 A' 1348  
11 A 1314 15 A' 1299  
12 A 1232 -5 A' 1237  
13 A 1217 2 A' 1215  
14 A 1048 -13 A' 1061  
15 A 1005 40 A' 965  
16 A 955 58 A' 897  
17 A 817 -9 A' 826  
18 A 788 -25 A' 813  
19 A 598 -58 A' 656  
20 A 481 -23 A' 504  
21 A 347 -12 A' 359  
22 A 318 -26 A' 344  
23 A 159 -35 A' 194  
24 A 3048 100 A" 2948  
25 A 2998 69 A" 2929  
26 A 2977 85 A" 2892  
27 A 2939 61 A" 2878  
28 A 1463 30 A" 1433  
29 A 1451 46 A" 1405  
30 A 1353 15 A" 1338  
31 A 1345 32 A" 1313  
32 A 1275 6 A" 1269  
33 A 1264 5 A" 1259  
34 A 1148 7 A" 1141  
35 A 1097 7 A" 1090  
36 A 1057 44 A" 1013  
37 A 916 -13 A" 929  
38 A 882 -23 A" 905  
39 A 776 -15 A" 791  
40 A 625 -63 A" 688  
41 A 386 -12 A" 398  
42 A 229 -13 A" 242  
The calculated vibrational frequencies were scaled by 0.9909

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.