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' 3047 88 A1 2959  
2 A1 2963 33 A1 2930  
3 A' 2992 1519 A1 1473  
4 A1 1487 26 A1 1461  
5 A' 1525 183 A1 1342  
6 A1 974 -160 A1 1134  
7 A' 1317 299 A1 1018  
8 A1 757 -151 A1 908  
9 A' 1061 -1939 A2 3000  
10 A2 1216 -67 A2 1283  
11 A' 805 -380 A2 1185  
12 A2 844 -142 A2 986  
13 A' 757 -2250 B1 3007  
14 B1 3002 62 B1 2940  
15 A" 3004 1779 B1 1225  
16 B1 1061 -81 B1 1142  
17 A" 1500 664 B1 836  
18 B1 73 -17 B1 90  
19 A" 1243 -1723 B2 2966  
20 B2 1500 -8 B2 1508  
21 A" 1081 -377 B2 1458  
22 B2 1242 -121 B2 1363  
23 A" 858 -370 B2 1228  
24 B2 858 -78 B2 936  
The calculated vibrational frequencies were scaled by 0.9924

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.