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)

PBEPBEultrafine/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2984 50 A1 2934  
2 A1 2955 63 A1 2892  
3 A1 1803 -11 A1 1814  
4 A1 1450 -20 A1 1470  
5 A1 1396 -5 A1 1401  
6 A1 1187 -104 A1 1291  
7 A1 947 -70 A1 1017  
8 A1 805 -43 A1 848  
9 A1 645 -22 A1 667  
10 A2 3005 26 A2 2979  
11 A2 1174 -22 A2 1196  
12 A2 910 -253 A2 1163  
13 A2 590 -319 A2 909  
14 B1 3037 32 B1 3005 B1 and B2 switched
15 B1 2999 20 B1 2979  
16 B1 1173 -36 B1 1209  
17 B1 1047 -26 B1 1073  
18 B1 714 -20 B1 734  
19 B1 379 -16 B1 395  
20 B1 32i -95 B1 63  
21 B2 2951 17 B2 2934 B1 and B2 switched
22 B2 1380 -21 B2 1401  
23 B2 1217 -113 B2 1330  
24 B2 1138 -105 B2 1243  
25 B2 1039 -86 B2 1125  
26 B2 912 -45 B2 957  
27 B2 435 -22 B2 457  
The calculated vibrational frequencies were scaled by 0.9835

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.