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)

B3PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2981 22 A1 2959  
2 A1 2918 -12 A1 2930  
3 A1 1468 -5 A1 1473  
4 A1 1409 -52 A1 1461  
5 A1 1325 -17 A1 1342  
6 A1 1033 -101 A1 1134  
7 A1 919 -99 A1 1018  
8 A1 791 -117 A1 908  
9 A2 2956 -44 A2 3000  
10 A2 1178 -105 A2 1283  
11 A2 1116 -69 A2 1185  
12 A2 805 -181 A2 986  
13 B1 3040 33 B1 3007  
14 B1 2955 15 B1 2940  
15 B1 1140 -85 B1 1225  
16 B1 1097 -45 B1 1142  
17 B1 734 -102 B1 836  
18 B1 60 -30 B1 90  
19 B2 2907 -59 B2 2966  
20 B2 1436 -72 B2 1508  
21 B2 1254 -204 B2 1458  
22 B2 1209 -154 B2 1363  
23 B2 1033 -195 B2 1228  
24 B2 929 -7 B2 936  
The calculated vibrational frequencies were scaled by 0.965

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.