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)

QCISD/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2958 -1 A1 2959  
2 A1 2918 -12 A1 2930  
3 A1 1514 41 A1 1473  
4 A1 1463 2 A1 1461  
5 A1 1353 11 A1 1342  
6 A1 1028 -106 A1 1134  
7 A1 918 -100 A1 1018  
8 A1 797 -111 A1 908  
9 A2 2958 -42 A2 3000  
10 A2 1203 -80 A2 1283  
11 A2 1137 -48 A2 1185  
12 A2 818 -168 A2 986  
13 B1 3013 6 B1 3007  
14 B1 2956 16 B1 2940  
15 B1 1167 -58 B1 1225  
16 B1 1124 -18 B1 1142  
17 B1 743 -93 B1 836  
18 B1 37 -53 B1 90  
19 B2 2910 -56 B2 2966  
20 B2 1487 -21 B2 1508  
21 B2 1280 -178 B2 1458  
22 B2 1229 -134 B2 1363  
23 B2 1029 -199 B2 1228  
24 B2 927 -9 B2 936  
The calculated vibrational frequencies were scaled by 0.9574

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.