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)

BLYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3061 102 A1 2959  
2 A1 2961 31 A1 2930  
3 A' 2995 1522 A1 1473  
4 A1 1492 31 A1 1461  
5 A' 1550 208 A1 1342  
6 A1 959 -175 A1 1134  
7 A' 1316 298 A1 1018  
8 A1 768 -140 A1 908  
9 A' 1042 -1958 A2 3000  
10 A2 1232 -51 A2 1283  
11 A' 809 -376 A2 1185  
12 A2 853 -133 A2 986  
13 A' 745 -2262 B1 3007  
14 B1 2996 56 B1 2940  
15 A" 2996 1771 B1 1225  
16 B1 1042 -100 B1 1142  
17 A" 1520 684 B1 836  
18 B1 92 3 B1 90  
19 A" 1232 -1734 B2 2966  
20 B2 1520 12 B2 1508  
21 A" 1084 -374 B2 1458  
22 B2 1231 -132 B2 1363  
23 A" 868 -360 B2 1228  
24 B2 868 -68 B2 936  
The calculated vibrational frequencies were scaled by 0.9945

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.