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/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3037 78 A1 2959  
2 A1 2919 -11 A1 2930  
3 A' 2946 1473 A1 1473  
4 A1 1457 -4 A1 1461  
5 A' 1509 167 A1 1342  
6 A1 998 -136 A1 1134  
7 A' 1336 318 A1 1018  
8 A1 778 -130 A1 908  
9 A' 1099 -1901 A2 3000  
10 A2 1196 -87 A2 1283  
11 A' 872 -313 A2 1185  
12 A2 816 -170 A2 986  
13 A' 744 -2263 B1 3007  
14 B1 2946 6 B1 2940  
15 A" 2947 1722 B1 1225  
16 B1 1099 -43 B1 1142  
17 A" 1479 643 B1 836  
18 B1 54 -36 B1 90  
19 A" 1219 -1747 B2 2966  
20 B2 1478 -30 B2 1508  
21 A" 1119 -339 B2 1458  
22 B2 1218 -145 B2 1363  
23 A" 907 -321 B2 1228  
24 B2 906 -30 B2 936  
The calculated vibrational frequencies were scaled by 0.9923

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.