National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3060 101 A1 2959  
2 A' 3032 102 A1 2930  
3 A' 2980 1507 A1 1473  
4 A' 2966 1505 A1 1461  
5 A' 1508 166 A1 1342  
6 A' 1478 344 A1 1134  
7 A' 1318 300 A1 1018  
8 A' 1170 262 A1 908  
9 A' 1051 -1949 A2 3000  
10 A' 965 -318 A2 1283  
11 A' 791 -394 A2 1185  
12 A' 774 -212 A2 986  
13 A' 728 -2279 B1 3007  
14 A' 37 -2903 B1 2940  
15 A" 3042 1817 B1 1225  
16 A" 2965 1823 B1 1142  
17 A" 1487 651 B1 836  
18 A" 1264 1174 B1 90  
19 A" 1254 -1712 B2 2966  
20 A" 1213 -295 B2 1508  
21 A" 1067 -391 B2 1458  
22 A" 935 -428 B2 1363  
23 A" 863 -365 B2 1228  
24 A" 844 -92 B2 936  
The calculated vibrational frequencies were scaled by 0.9653

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.