National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 C4H6O (Cyclobutanone)

HF/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2974 40 A1 2934  
2 A' 2948 56 A1 2892  
3 A' 2926 1112 A1 1814  
4 A' 2909 1439 A1 1470  
5 A' 1867 466 A1 1401  
6 A' 1471 180 A1 1291  
7 A' 1422 405 A1 1017  
8 A' 1251 403 A1 848  
9 A' 1203 536 A1 667  
10 A' 1098 -1881 A2 2979  
11 A' 932 -264 A2 1196  
12 A' 825 -338 A2 1163  
13 A' 720 -189 A2 909  
14 A' 662 -2343 B1 3005 B1 and B2 switched
15 A' 404 -2575 B1 2979  
16 A' 8 -1201 B1 1209  
17 A" 2956 1883 B1 1073  
18 A" 2907 2173 B1 734  
19 A" 1414 1019 B1 395  
20 A" 1275 1212 B1 63  
21 A" 1204 -1730 B2 2934 B1 and B2 switched
22 A" 1201 -200 B2 1401  
23 A" 1097 -233 B2 1330  
24 A" 940 -303 B2 1243  
25 A" 898 -227 B2 1125  
26 A" 631 -326 B2 957  
27 A" 452 -5 B2 457  
The calculated vibrational frequencies were scaled by 0.9042

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.