National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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)

HF/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2945 -56 A' 3001  
2 A' 2937 2 A' 2935  
3 A' 1905 23 A' 1882  
4 A' 1507 32 A' 1475  
5 A' 1439 12 A' 1427  
6 A' 1362 43 A' 1319  
7 A' 1234 35 A' 1199  
8 A' 1140 47 A' 1093  
9 A' 1002 -3 A' 1005  
10 A' 978 54 A' 924  
11 A' 883 -8 A' 891  
12 A' 754 8 A' 746  
13 A' 497 -16 A' 513  
14 A" 2998 -30 A" 3028  
15 A" 2983 -17 A" 3000  
16 A" 1190 6 A" 1184  
17 A" 1157 18 A" 1139  
18 A" 1063 17 A" 1046  
19 A" 780 -10 A" 790  
20 A" 522 32 A" 490  
21 A" 174 61 A" 113  
The calculated vibrational frequencies were scaled by 0.9101

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.