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-)

CID/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3008 60 A' 2948  
2 A 2954 25 A' 2929  
3 A 2944 15 A' 2929  
4 A 2934 30 A' 2904  
5 A 2900 22 A' 2878  
6 A 2886 37 A' 2849  
7 A 1493 42 A' 1451  
8 A 1487 47 A' 1440  
9 A 1469 43 A' 1426  
10 A 1380 32 A' 1348  
11 A 1330 31 A' 1299  
12 A 1253 16 A' 1237  
13 A 1227 12 A' 1215  
14 A 1077 16 A' 1061  
15 A 1020 55 A' 965  
16 A 968 71 A' 897  
17 A 831 5 A' 826  
18 A 790 -23 A' 813  
19 A 604 -52 A' 656  
20 A 491 -13 A' 504  
21 A 340 -19 A' 359  
22 A 327 -17 A' 344  
23 A 161 -33 A' 194  
24 A 3008 60 A" 2948  
25 A 2950 21 A" 2929  
26 A 2936 44 A" 2892  
27 A 2897 19 A" 2878  
28 A 1479 46 A" 1433  
29 A 1465 60 A" 1405  
30 A 1377 39 A" 1338  
31 A 1368 55 A" 1313  
32 A 1302 33 A" 1269  
33 A 1272 13 A" 1259  
34 A 1158 17 A" 1141  
35 A 1101 11 A" 1090  
36 A 1072 59 A" 1013  
37 A 927 -2 A" 929  
38 A 905 0 A" 905  
39 A 794 3 A" 791  
40 A 636 -52 A" 688  
41 A 385 -13 A" 398  
42 A 223 -19 A" 242  
The calculated vibrational frequencies were scaled by 0.9352

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.