National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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)

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2941 -18 A1 2959  
2 A1 2921 -9 A1 2930  
3 A1 1527 54 A1 1473  
4 A1 1490 29 A1 1461  
5 A1 1368 26 A1 1342  
6 A1 1002 -132 A1 1134  
7 A1 895 -123 A1 1018  
8 A1 813 -95 A1 908  
9 A2 2990 -10 A2 3000  
10 A2 1224 -59 A2 1283  
11 A2 1122 -63 A2 1185  
12 A2 834 -152 A2 986  
13 B1 3005 -2 B1 3007  
14 B1 2975 35 B1 2940  
15 B1 1197 -28 B1 1225  
16 B1 1129 -13 B1 1142  
17 B1 762 -74 B1 836  
18 B1 109 19 B1 90  
19 B2 2924 -42 B2 2966  
20 B2 1504 -4 B2 1508  
21 B2 1306 -152 B2 1458  
22 B2 1282 -81 B2 1363  
23 B2 998 -230 B2 1228  
24 B2 921 -15 B2 936  
The calculated vibrational frequencies were scaled by 0.9125

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.