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)

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3034 75 A1 2959  
2 A1 2942 12 A1 2930  
3 A' 2966 1493 A1 1473  
4 A1 1475 14 A1 1461  
5 A' 1508 166 A1 1342  
6 A1 988 -146 A1 1134  
7 A' 1339 321 A1 1018  
8 A1 774 -134 A1 908  
9 A' 1092 -1908 A2 3000  
10 A2 1208 -75 A2 1283  
11 A' 850 -335 A2 1185  
12 A2 829 -157 A2 986  
13 A' 758 -2249 B1 3007  
14 B1 2996 56 B1 2940  
15 A" 3002 1777 B1 1225  
16 B1 1092 -50 B1 1142  
17 A" 1482 646 B1 836  
18 B1 93 3 B1 90  
19 A" 1252 -1714 B2 2966  
20 B2 1482 -26 B2 1508  
21 A" 1095 -363 B2 1458  
22 B2 1252 -111 B2 1363  
23 A" 905 -323 B2 1228  
24 B2 905 -31 B2 936  
The calculated vibrational frequencies were scaled by 0.9745

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.