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)

B3PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2995 36 A1 2959  
2 A1 2958 28 A1 2930  
3 A1 1529 56 A1 1473  
4 A1 1466 5 A1 1461  
5 A1 1312 -30 A1 1342  
6 A1 977 -157 A1 1134  
7 A1 841 -177 A1 1018  
8 A1 773 -135 A1 908  
9 A2 3002 2 A2 3000  
10 A2 1222 -61 A2 1283  
11 A2 1091 -94 A2 1185  
12 A2 843 -143 A2 986  
13 B1 3055 48 B1 3007  
14 B1 3001 61 B1 2940  
15 B1 1163 -62 B1 1225  
16 B1 1053 -89 B1 1142  
17 B1 737 -99 B1 836  
18 B1 90 0 B1 90  
19 B2 2948 -18 B2 2966  
20 B2 1499 -9 B2 1508  
21 B2 1257 -201 B2 1458  
22 B2 1230 -133 B2 1363  
23 B2 952 -276 B2 1228  
24 B2 894 -42 B2 936  
The calculated vibrational frequencies were scaled by 0.9612

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.