National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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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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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CH3COCH2CH3 (2-Butanone)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.31837 0.11998 0.09161
Rotational Constants from 1991Dur/Fen:1827
Calculated rotational constants for CH3COCH2CH3 (2-Butanone).

Point Group C1

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCO 1.218 2 5 1991Dur/Fen:1827
rCC 1.512 2 3 1991Dur/Fen:1827 cental CC bond
rCC 1.507 1 2 1991Dur/Fen:1827
rCC 1.531 3 4 1991Dur/Fen:1827 ethyl CC
rCH 1.095 4 9 1991Dur/Fen:1827 on end of ethyl
rCH 1.093 4 10 1991Dur/Fen:1827 on end of ethyl
rCH 1.093 3 12 1991Dur/Fen:1827 methylene carbon
rCH 1.091 1 6 1991Dur/Fen:1827 on methyl
rCH 1.096 1 7 1991Dur/Fen:1827 on methyl
aCCO 122.9 3 2 5 1991Dur/Fen:1827 central carbons
aCCC 116.3 1 2 3 1991Dur/Fen:1827
aCCC 113.8 2 3 4 1991Dur/Fen:1827
aHCC 110.4 3 4 9 1991Dur/Fen:1827
aHCC 111 3 4 10 1991Dur/Fen:1827
aHCH 107.6 10 4 11 1991Dur/Fen:1827
aHCC 107.9 2 3 12 1991Dur/Fen:1827
aHCH 105.4 12 3 13 1991Dur/Fen:1827
aHCC 109.7 2 1 6 1991Dur/Fen:1827
aHCC 110.4 2 1 7 1991Dur/Fen:1827
dCCCH 180 2 3 4 9 1991Dur/Fen:1827
dCCCO 0 4 3 2 5 1991Dur/Fen:1827
dCCCO 180 1 2 3 5 1991Dur/Fen:1827
dHCCO 0 5 2 1 6 1991Dur/Fen:1827
aHCC 107.9 4 3 12 by symmetry
aHCC 108.4 9 4 10 by symmetry
picture of 2-Butanone

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 8
C-C 3
C=O 1

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)

 

Calculated geometries for CH3COCH2CH3 (2-Butanone).
References
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squib reference DOI
1991Dur/Fen:1827 JR Durig, FS Feng, A Wang, HV Phan "Conformational stability, barriers to internal rotation, ab initio calculations, and vibrational assignment of 2-butanone" Can. J. of Chem. 69(11) 1845-1856, 1991 10.1139/v91-268

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