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)

MP2/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3050 91 A1 2959  
2 A1 2966 36 A1 2930  
3 A' 2987 1514 A1 1473  
4 A1 1496 35 A1 1461  
5 A' 1555 213 A1 1342  
6 A1 946 -188 A1 1134  
7 A' 1321 303 A1 1018  
8 A1 744 -164 A1 908  
9 A' 1056 -1944 A2 3000  
10 A2 1233 -50 A2 1283  
11 A' 803 -382 A2 1185  
12 A2 848 -138 A2 986  
13 A' 744 -2263 B1 3007  
14 B1 3013 73 B1 2940  
15 A" 3015 1790 B1 1225  
16 B1 1056 -86 B1 1142  
17 A" 1529 693 B1 836  
18 B1 25 -65 B1 90  
19 A" 1245 -1721 B2 2966  
20 B2 1528 20 B2 1508  
21 A" 1094 -364 B2 1458  
22 B2 1245 -118 B2 1363  
23 A" 866 -362 B2 1228  
24 B2 866 -70 B2 936  
The calculated vibrational frequencies were scaled by 0.9513

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.