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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3COCH3 (Acetone)
1A1 C2V
1910171554
InChI=1S/C3H6O/c1-3(2)4/h1-2H3 INChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N
PBE1PBE/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1850 |
|
0.0000 |
0.1850 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3968 |
|
0.0000 |
1.3968 |
0.0000 |
| C3 |
0.0000 |
1.2851 |
-0.6127 |
|
1.2851 |
-0.6127 |
0.0000 |
| C4 |
0.0000 |
-1.2851 |
-0.6127 |
|
-1.2851 |
-0.6127 |
0.0000 |
| H5 |
0.0005 |
2.1414 |
0.0641 |
|
2.1414 |
0.0641 |
0.0005 |
| H6 |
-0.0005 |
-2.1414 |
0.0641 |
|
-2.1414 |
0.0641 |
-0.0005 |
| H7 |
0.8801 |
1.3316 |
-1.2655 |
|
1.3316 |
-1.2655 |
0.8801 |
| H8 |
-0.8806 |
1.3320 |
-1.2647 |
|
1.3320 |
-1.2647 |
-0.8806 |
| H9 |
-0.8801 |
-1.3316 |
-1.2655 |
|
-1.3316 |
-1.2655 |
-0.8801 |
| H10 |
0.8806 |
-1.3320 |
-1.2647 |
|
-1.3320 |
-1.2647 |
0.8806 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2118 |
1.5126 |
1.5126 |
2.1448 |
2.1448 |
2.1567 |
2.1567 |
2.1567 |
2.1567 |
| O2 |
1.2118 |
| 2.3853 |
2.3853 |
2.5223 |
2.5223 |
3.1041 |
3.1038 |
3.1041 |
3.1038 |
| C3 |
1.5126 |
2.3853 |
| 2.5703 |
1.0914 |
3.4928 |
1.0967 |
1.0967 |
2.8369 |
2.8373 |
| C4 |
1.5126 |
2.3853 |
2.5703 |
| 3.4928 |
1.0914 |
2.8369 |
2.8373 |
1.0967 |
1.0967 |
| H5 |
2.1448 |
2.5223 |
1.0914 |
3.4928 |
| 4.2828 |
1.7881 |
1.7881 |
3.8217 |
3.8217 |
| H6 |
2.1448 |
2.5223 |
3.4928 |
1.0914 |
4.2828 |
| 3.8217 |
3.8217 |
1.7881 |
1.7881 |
| H7 |
2.1567 |
3.1041 |
1.0967 |
2.8369 |
1.7881 |
3.8217 |
| 1.7607 |
3.1923 |
2.6637 |
| H8 |
2.1567 |
3.1038 |
1.0967 |
2.8373 |
1.7881 |
3.8217 |
1.7607 |
| 2.6637 |
3.1936 |
| H9 |
2.1567 |
3.1041 |
2.8369 |
1.0967 |
3.8217 |
1.7881 |
3.1923 |
2.6637 |
| 1.7607 |
| H10 |
2.1567 |
3.1038 |
2.8373 |
1.0967 |
3.8217 |
1.7881 |
2.6637 |
3.1936 |
1.7607 |
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Maximum atom distance is 4.2828Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.826 |
|
O2 |
C1 |
C4 |
121.826 |
|
C3 |
C1 |
C4 |
116.348 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.853 |
|
C1 |
C3 |
H7 |
110.480 |
|
C1 |
C3 |
H8 |
110.479 |
|
C1 |
C4 |
H6 |
109.853 |
|
C1 |
C4 |
H9 |
110.480 |
|
C1 |
C4 |
H10 |
110.479 |
|
H5 |
C3 |
H7 |
109.601 |
|
H5 |
C3 |
H8 |
109.601 |
|
H6 |
C4 |
H9 |
109.601 |
|
H6 |
C4 |
H10 |
109.601 |
|
H7 |
C3 |
H8 |
106.775 |
|
H9 |
C4 |
H10 |
106.775 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.