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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
HF/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 |
0.1867 |
|
0.1867 |
-0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3790 |
|
1.3790 |
-0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2880 |
-0.6072 |
|
-0.6072 |
0.0000 |
1.2880 |
| C4 |
0.0000 |
-1.2880 |
-0.6072 |
|
-0.6072 |
0.0000 |
-1.2880 |
| H5 |
0.0013 |
2.1327 |
0.0674 |
|
0.0674 |
0.0013 |
2.1327 |
| H6 |
-0.0013 |
-2.1327 |
0.0674 |
|
0.0674 |
-0.0013 |
-2.1327 |
| H7 |
0.8738 |
1.3337 |
-1.2510 |
|
-1.2510 |
0.8738 |
1.3337 |
| H8 |
-0.8753 |
1.3348 |
-1.2489 |
|
-1.2489 |
-0.8753 |
1.3348 |
| H9 |
-0.8738 |
-1.3337 |
-1.2510 |
|
-1.2510 |
-0.8738 |
-1.3337 |
| H10 |
0.8753 |
-1.3348 |
-1.2489 |
|
-1.2489 |
0.8753 |
-1.3348 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1923 |
1.5130 |
1.5130 |
2.1360 |
2.1360 |
2.1470 |
2.1468 |
2.1470 |
2.1468 |
| O2 |
1.1923 |
| 2.3672 |
2.3672 |
2.5037 |
2.5037 |
3.0756 |
3.0747 |
3.0756 |
3.0747 |
| C3 |
1.5130 |
2.3672 |
| 2.5760 |
1.0810 |
3.4865 |
1.0863 |
1.0863 |
2.8375 |
2.8385 |
| C4 |
1.5130 |
2.3672 |
2.5760 |
| 3.4865 |
1.0810 |
2.8375 |
2.8385 |
1.0863 |
1.0863 |
| H5 |
2.1360 |
2.5037 |
1.0810 |
3.4865 |
| 4.2653 |
1.7714 |
1.7714 |
3.8105 |
3.8105 |
| H6 |
2.1360 |
2.5037 |
3.4865 |
1.0810 |
4.2653 |
| 3.8105 |
3.8105 |
1.7714 |
1.7714 |
| H7 |
2.1470 |
3.0756 |
1.0863 |
2.8375 |
1.7714 |
3.8105 |
| 1.7491 |
3.1890 |
2.6686 |
| H8 |
2.1468 |
3.0747 |
1.0863 |
2.8385 |
1.7714 |
3.8105 |
1.7491 |
| 2.6686 |
3.1924 |
| H9 |
2.1470 |
3.0756 |
2.8375 |
1.0863 |
3.8105 |
1.7714 |
3.1890 |
2.6686 |
| 1.7491 |
| H10 |
2.1468 |
3.0747 |
2.8385 |
1.0863 |
3.8105 |
1.7714 |
2.6686 |
3.1924 |
1.7491 |
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Maximum atom distance is 4.2653Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.650 |
|
O2 |
C1 |
C4 |
121.650 |
|
C3 |
C1 |
C4 |
116.700 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.736 |
|
C1 |
C3 |
H7 |
110.294 |
|
C1 |
C3 |
H8 |
110.285 |
|
C1 |
C4 |
H6 |
109.736 |
|
C1 |
C4 |
H9 |
110.294 |
|
C1 |
C4 |
H10 |
110.285 |
|
H5 |
C3 |
H7 |
109.632 |
|
H5 |
C3 |
H8 |
109.628 |
|
H6 |
C4 |
H9 |
109.632 |
|
H6 |
C4 |
H10 |
109.628 |
|
H7 |
C3 |
H8 |
107.229 |
|
H9 |
C4 |
H10 |
107.229 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.