National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3036 77 A1 2959  
2 A' 2992 62 A1 2930  
3 A' 2956 1483 A1 1473  
4 A' 2932 1471 A1 1461  
5 A' 1500 158 A1 1342  
6 A' 1457 323 A1 1134  
7 A' 1327 309 A1 1018  
8 A' 1158 250 A1 908  
9 A' 1101 -1899 A2 3000  
10 A' 992 -291 A2 1283  
11 A' 861 -324 A2 1185  
12 A' 780 -206 A2 986  
13 A' 750 -2257 B1 3007  
14 A' 51 -2889 B1 2940  
15 A" 2958 1733 B1 1225  
16 A" 2922 1780 B1 1142  
17 A" 1472 636 B1 836  
18 A" 1267 1178 B1 90  
19 A" 1223 -1743 B2 2966  
20 A" 1200 -308 B2 1508  
21 A" 1118 -340 B2 1458  
22 A" 953 -410 B2 1363  
23 A" 901 -327 B2 1228  
24 A" 819 -117 B2 936  
The calculated vibrational frequencies were scaled by 0.997

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.