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)

mPW1PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3053 94 A1 2959  
2 A1 2958 28 A1 2930  
3 A' 2992 1519 A1 1473  
4 A1 1462 1 A1 1461  
5 A' 1526 184 A1 1342  
6 A1 979 -155 A1 1134  
7 A' 1312 294 A1 1018  
8 A1 775 -133 A1 908  
9 A' 1055 -1945 A2 3000  
10 A2 1221 -62 A2 1283  
11 A' 845 -340 A2 1185  
12 A2 841 -145 A2 986  
13 A' 735 -2272 B1 3007  
14 B1 3003 63 B1 2940  
15 A" 3003 1778 B1 1225  
16 B1 1054 -88 B1 1142  
17 A" 1497 661 B1 836  
18 B1 87 -3 B1 90  
19 A" 1230 -1736 B2 2966  
20 B2 1497 -11 B2 1508  
21 A" 1091 -367 B2 1458  
22 B2 1230 -133 B2 1363  
23 A" 896 -332 B2 1228  
24 B2 896 -40 B2 936  
The calculated vibrational frequencies were scaled by 0.9546

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.