National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 A' 2978 48 A1 2930  
3 A' 2952 1479 A1 1473  
4 A' 2920 1459 A1 1461  
5 A' 1484 142 A1 1342  
6 A' 1432 298 A1 1134  
7 A' 1330 312 A1 1018  
8 A' 1155 247 A1 908  
9 A' 1108 -1892 A2 3000  
10 A' 1029 -254 A2 1283  
11 A' 916 -269 A2 1185  
12 A' 784 -202 A2 986  
13 A' 738 -2269 B1 3007  
14 A' 42 -2898 B1 2940  
15 A" 2954 1729 B1 1225  
16 A" 2911 1769 B1 1142  
17 A" 1455 619 B1 836  
18 A" 1266 1177 B1 90  
19 A" 1216 -1750 B2 2966  
20 A" 1190 -318 B2 1508  
21 A" 1124 -334 B2 1458  
22 A" 1028 -335 B2 1363  
23 A" 923 -305 B2 1228  
24 A" 805 -131 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.