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)

mPW1PW91/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3037 78 A1 2959  
2 A1 2943 13 A1 2930  
3 A' 2976 1503 A1 1473  
4 A1 1455 -6 A1 1461  
5 A' 1518 176 A1 1342  
6 A1 974 -160 A1 1134  
7 A' 1305 287 A1 1018  
8 A1 771 -137 A1 908  
9 A' 1049 -1951 A2 3000  
10 A2 1215 -68 A2 1283  
11 A' 841 -344 A2 1185  
12 A2 836 -150 A2 986  
13 A' 731 -2276 B1 3007  
14 B1 2987 47 B1 2940  
15 A" 2987 1762 B1 1225  
16 B1 1049 -93 B1 1142  
17 A" 1489 653 B1 836  
18 B1 87 -3 B1 90  
19 A" 1224 -1742 B2 2966  
20 B2 1489 -19 B2 1508  
21 A" 1085 -373 B2 1458  
22 B2 1224 -139 B2 1363  
23 A" 892 -336 B2 1228  
24 B2 892 -44 B2 936  
The calculated vibrational frequencies were scaled by 0.9496

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.