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-)

BLYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3038 90 A' 2948  
2 A 2984 55 A' 2929  
3 A 2971 42 A' 2929  
4 A 2961 57 A' 2904  
5 A 2923 45 A' 2878  
6 A 2912 63 A' 2849  
7 A 1491 40 A' 1451  
8 A 1480 40 A' 1440  
9 A 1466 40 A' 1426  
10 A 1360 12 A' 1348  
11 A 1311 12 A' 1299  
12 A 1233 -4 A' 1237  
13 A 1210 -5 A' 1215  
14 A 1054 -7 A' 1061  
15 A 1004 39 A' 965  
16 A 958 61 A' 897  
17 A 831 5 A' 826  
18 A 779 -34 A' 813  
19 A 562 -94 A' 656  
20 A 490 -14 A' 504  
21 A 342 -17 A' 359  
22 A 323 -21 A' 344  
23 A 160 -34 A' 194  
24 A 3038 90 A" 2948  
25 A 2978 49 A" 2929  
26 A 2963 71 A" 2892  
27 A 2919 41 A" 2878  
28 A 1472 39 A" 1433  
29 A 1464 59 A" 1405  
30 A 1365 27 A" 1338  
31 A 1352 39 A" 1313  
32 A 1272 3 A" 1269  
33 A 1265 6 A" 1259  
34 A 1145 4 A" 1141  
35 A 1089 -1 A" 1090  
36 A 1051 38 A" 1013  
37 A 915 -14 A" 929  
38 A 891 -14 A" 905  
39 A 787 -4 A" 791  
40 A 593 -95 A" 688  
41 A 385 -13 A" 398  
42 A 224 -18 A" 242  
The calculated vibrational frequencies were scaled by 0.9924

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.