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 C3H4O2 (β–Propiolactone)

B1B95/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3004 3 A' 3001  
2 A' 2990 55 A' 2935  
3 A' 1799 -83 A' 1882  
4 A' 1481 6 A' 1475  
5 A' 1427 0 A' 1427  
6 A' 1278 -41 A' 1319  
7 A' 1212 13 A' 1199  
8 A' 1037 -56 A' 1093  
9 A' 979 -26 A' 1005  
10 A' 865 -59 A' 924  
11 A' 849 -42 A' 891  
12 A' 704 -42 A' 746  
13 A' 463 -50 A' 513  
14 A" 3077 49 A" 3028  
15 A" 3050 50 A" 3000  
16 A" 1166 -18 A" 1184  
17 A" 1083 -56 A" 1139  
18 A" 1033 -13 A" 1046  
19 A" 787 -3 A" 790  
20 A" 488 -2 A" 490  
21 A" 172 59 A" 113  
The calculated vibrational frequencies were scaled by 0.9537

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.