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' 3060 101 A1 2959  
2 A1 2975 45 A1 2930  
3 A' 2997 1524 A1 1473  
4 A1 1501 40 A1 1461  
5 A' 1560 218 A1 1342  
6 A1 949 -185 A1 1134  
7 A' 1326 308 A1 1018  
8 A1 746 -162 A1 908  
9 A' 1060 -1940 A2 3000  
10 A2 1237 -46 A2 1283  
11 A' 805 -380 A2 1185  
12 A2 851 -135 A2 986  
13 A' 746 -2261 B1 3007  
14 B1 3023 83 B1 2940  
15 A" 3025 1800 B1 1225  
16 B1 1060 -82 B1 1142  
17 A" 1534 698 B1 836  
18 B1 25 -64 B1 90  
19 A" 1249 -1717 B2 2966  
20 B2 1534 26 B2 1508  
21 A" 1098 -360 B2 1458  
22 B2 1249 -114 B2 1363  
23 A" 869 -359 B2 1228  
24 B2 869 -67 B2 936  
The calculated vibrational frequencies were scaled by 0.9545

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.