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 C3H6O (Oxetane)

B3LYP/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3051 92 A1 2959  
2 A1 2957 27 A1 2930  
3 A' 2982 1509 A1 1473  
4 A1 1459 -2 A1 1461  
5 A' 1490 148 A1 1342  
6 A1 987 -147 A1 1134  
7 A' 1319 301 A1 1018  
8 A1 767 -141 A1 908  
9 A' 1076 -1924 A2 3000  
10 A2 1193 -90 A2 1283  
11 A' 839 -346 A2 1185  
12 A2 830 -156 A2 986  
13 A' 763 -2244 B1 3007  
14 B1 3010 70 B1 2940  
15 A" 3013 1788 B1 1225  
16 B1 1076 -66 B1 1142  
17 A" 1467 631 B1 836  
18 B1 109 19 B1 90  
19 A" 1244 -1722 B2 2966  
20 B2 1467 -41 B2 1508  
21 A" 1081 -377 B2 1458  
22 B2 1243 -120 B2 1363  
23 A" 900 -328 B2 1228  
24 B2 900 -36 B2 936  
The calculated vibrational frequencies were scaled by 0.9612

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.