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/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3030 71 A1 2959  
2 A1 2920 -10 A1 2930  
3 A' 2952 1479 A1 1473  
4 A1 1432 -29 A1 1461  
5 A' 1484 142 A1 1342  
6 A1 1029 -105 A1 1134  
7 A' 1330 312 A1 1018  
8 A1 784 -124 A1 908  
9 A' 1108 -1892 A2 3000  
10 A2 1190 -93 A2 1283  
11 A' 916 -269 A2 1185  
12 A2 805 -181 A2 986  
13 A' 738 -2269 B1 3007  
14 B1 2952 12 B1 2940  
15 A" 2954 1729 B1 1225  
16 B1 1108 -34 B1 1142  
17 A" 1455 619 B1 836  
18 B1 41 -48 B1 90  
19 A" 1216 -1750 B2 2966  
20 B2 1455 -53 B2 1508  
21 A" 1124 -334 B2 1458  
22 B2 1216 -147 B2 1363  
23 A" 923 -305 B2 1228  
24 B2 923 -13 B2 936  
The calculated vibrational frequencies were scaled by 0.9592

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.