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 |
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 |
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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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 |
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