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 C3H6O (Oxetane)

BLYP/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3036 77 A1 2959  
2 A1 2932 2 A1 2930  
3 A' 2956 1483 A1 1473  
4 A1 1456 -5 A1 1461  
5 A' 1500 158 A1 1342  
6 A1 992 -142 A1 1134  
7 A' 1327 309 A1 1018  
8 A1 780 -128 A1 908  
9 A' 1101 -1899 A2 3000  
10 A2 1200 -83 A2 1283  
11 A' 861 -324 A2 1185  
12 A2 818 -168 A2 986  
13 A' 750 -2257 B1 3007  
14 B1 2956 16 B1 2940  
15 A" 2958 1733 B1 1225  
16 B1 1101 -41 B1 1142  
17 A" 1472 636 B1 836  
18 B1 51 -39 B1 90  
19 A" 1223 -1743 B2 2966  
20 B2 1472 -36 B2 1508  
21 A" 1118 -340 B2 1458  
22 B2 1222 -141 B2 1363  
23 A" 901 -327 B2 1228  
24 B2 901 -35 B2 936  
The calculated vibrational frequencies were scaled by 0.997

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.