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 CH3COCH2CH3 (2-Butanone)

B3LYP/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3018 35 A' 2983  
2 A 2988 5 A' 2983  
3 A 2934 24 A' 2910  
4 A 1440 -1470 A' 2910  
5 A 1426 -1458 A' 2884  
6 A 1235 -481 A' 1716  
7 A 1092 -368 A' 1460  
8 A 914 -508 A' 1422  
9 A 725 -688 A' 1413  
10 A 459 -914 A' 1373  
11 A 186 -1160 A' 1346  
12 A 108 -1155 A' 1263  
13 A 7i -1189 A' 1182  
14 A' 3041 1952 A' 1089  
15 A' 3013 2016 A' 997  
16 A' 2944 2005 A' 939  
17 A' 2930 2170 A' 760  
18 A' 2909 2319 A' 590  
19 A' 1751 1338 A' 413  
20 A' 1445 1185 A' 260  
21 A' 1414 -1569 A" 2983  
22 A' 1398 -1585 A" 2983  
23 A' 1362 -1579 A" 2941  
24 A' 1334 -126 A" 1460  
25 A' 1319 -94 A" 1413  
26 A' 1145 -118 A" 1263  
27 A' 1067 -41 A" 1108  
28 A' 965 13 A" 952  
29 A' 903 135 A" 768  
30 A' 732 272 A" 460  
31 A' 565 364 A" 201  
32 A' 384 278 A" 106  
33 A' 236 149 A" 87  
The calculated vibrational frequencies were scaled by 0.965

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.