return to home page

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 Cs

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
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
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

Got a better number? Please email us at cccbdb@nist.gov


Browse
PreviousNext