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/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3054 95 A1 2959  
2 A1 2960 30 A1 2930  
3 A' 2975 1502 A1 1473  
4 A1 1474 13 A1 1461  
5 A' 1505 163 A1 1342  
6 A1 962 -172 A1 1134  
7 A' 1315 297 A1 1018  
8 A1 727 -181 A1 908  
9 A' 1049 -1951 A2 3000  
10 A2 1210 -73 A2 1283  
11 A' 790 -395 A2 1185  
12 A2 842 -144 A2 986  
13 A' 727 -2280 B1 3007  
14 B1 3027 87 B1 2940  
15 A" 3035 1810 B1 1225  
16 B1 1049 -93 B1 1142  
17 A" 1484 648 B1 836  
18 B1 40 -50 B1 90  
19 A" 1252 -1714 B2 2966  
20 B2 1484 -24 B2 1508  
21 A" 1065 -393 B2 1458  
22 B2 1251 -112 B2 1363  
23 A" 862 -366 B2 1228  
24 B2 862 -74 B2 936  
The calculated vibrational frequencies were scaled by 0.9631

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.