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 C3H3NO (Isoxazole)

PBEPBE/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3191 51 A' 3140  
2 A' 3166 38 A' 3128  
3 A' 3145 59 A' 3086  
4 A' 1539 -114 A' 1653  
5 A' 1418   A'   1560 questionabel
6 A' 1346 -86 A' 1432  
7 A' 1192 -181 A' 1373  
8 A' 1106 -111 A' 1217  
9 A' 1089 -39 A' 1128  
10 A' 1010 -79 A' 1089  
11 A' 886 -135 A' 1021  
12 A' 877 21 A' 856  
13 A' 841   A'   651 questionable
14 A" 849   A"   1033 questionable
15 A" 805 -84 A" 889  
16 A" 743 -21 A" 764  
17 A" 620 -12 A" 632  
18 A" 584 -11 A" 595  
The calculated vibrational frequencies were scaled by 0.9863

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.