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)

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3112 153 A1 2959  
2 A1 2920 -10 A1 2930  
3 A' 3001 1528 A1 1473  
4 A1 1468 7 A1 1461  
5 A' 1497 155 A1 1342  
6 A1 994 -140 A1 1134  
7 A' 1304 286 A1 1018  
8 A1 758 -150 A1 908  
9 A' 1021 -1979 A2 3000  
10 A2 1169 -114 A2 1283  
11 A' 893 -292 A2 1185  
12 A2 794 -192 A2 986  
13 A' 725 -2282 B1 3007  
14 B1 3016 76 B1 2940  
15 A" 3014 1789 B1 1225  
16 B1 1021 -121 B1 1142  
17 A" 1476 640 B1 836  
18 B1 107 18 B1 90  
19 A" 1216 -1750 B2 2966  
20 B2 1476 -32 B2 1508  
21 A" 1047 -411 B2 1458  
22 B2 1216 -147 B2 1363  
23 A" 926 -302 B2 1228  
24 B2 926 -10 B2 936  
The calculated vibrational frequencies were scaled by 0.8924

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.