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)

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3126 167 A1 2959  
2 A1 2914 -16 A1 2930  
3 A' 3004 1531 A1 1473  
4 A1 1465 4 A1 1461  
5 A' 1497 155 A1 1342  
6 A1 1001 -133 A1 1134  
7 A' 1297 279 A1 1018  
8 A1 747 -161 A1 908  
9 A' 1015 -1985 A2 3000  
10 A2 1168 -115 A2 1283  
11 A' 893 -292 A2 1185  
12 A2 794 -192 A2 986  
13 A' 725 -2282 B1 3007  
14 B1 3004 64 B1 2940  
15 A" 3002 1777 B1 1225  
16 B1 1015 -127 B1 1142  
17 A" 1474 638 B1 836  
18 B1 93 3 B1 90  
19 A" 1206 -1760 B2 2966  
20 B2 1474 -34 B2 1508  
21 A" 1047 -411 B2 1458  
22 B2 1206 -157 B2 1363  
23 A" 933 -295 B2 1228  
24 B2 933 -3 B2 936  
The calculated vibrational frequencies were scaled by 0.9136

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.