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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 (Acetone)
1A1 C2V
1910171554
InChI=1S/C3H6O/c1-3(2)4/h1-2H3 INChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N
PBEPBEultrafine/aug-cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1814 |
|
0.0000 |
0.1814 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4091 |
|
0.0000 |
1.4091 |
0.0000 |
| C3 |
0.0000 |
1.2928 |
-0.6157 |
|
1.2928 |
-0.6157 |
0.0017 |
| C4 |
0.0000 |
-1.2928 |
-0.6157 |
|
-1.2928 |
-0.6157 |
-0.0017 |
| H5 |
0.1226 |
2.1554 |
0.0588 |
|
2.1552 |
0.0588 |
0.1254 |
| H6 |
-0.1226 |
-2.1554 |
0.0588 |
|
-2.1552 |
0.0588 |
-0.1254 |
| H7 |
0.8020 |
1.2854 |
-1.3793 |
|
1.2844 |
-1.3793 |
0.8037 |
| H8 |
-0.9577 |
1.3886 |
-1.1656 |
|
1.3899 |
-1.1656 |
-0.9559 |
| H9 |
-0.8020 |
-1.2854 |
-1.3793 |
|
-1.2844 |
-1.3793 |
-0.8037 |
| H10 |
0.9577 |
-1.3886 |
-1.1656 |
|
-1.3899 |
-1.1656 |
0.9559 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2277 |
1.5188 |
1.5188 |
2.1623 |
2.1623 |
2.1751 |
2.1587 |
2.1751 |
2.1587 |
| O2 |
1.2277 |
| 2.4023 |
2.4023 |
2.5463 |
2.5463 |
3.1734 |
3.0781 |
3.1734 |
3.0781 |
| C3 |
1.5188 |
2.4023 |
| 2.5856 |
1.1018 |
3.5157 |
1.1074 |
1.1085 |
2.8060 |
2.9000 |
| C4 |
1.5188 |
2.4023 |
2.5856 |
| 3.5157 |
1.1018 |
2.8060 |
2.9000 |
1.1074 |
1.1085 |
| H5 |
2.1623 |
2.5463 |
1.1018 |
3.5157 |
| 4.3177 |
1.8129 |
1.8039 |
3.8421 |
3.8414 |
| H6 |
2.1623 |
2.5463 |
3.5157 |
1.1018 |
4.3177 |
| 3.8421 |
3.8414 |
1.8129 |
1.8039 |
| H7 |
2.1751 |
3.1734 |
1.1074 |
2.8060 |
1.8129 |
3.8421 |
| 1.7756 |
3.0302 |
2.6871 |
| H8 |
2.1587 |
3.0781 |
1.1085 |
2.9000 |
1.8039 |
3.8414 |
1.7756 |
| 2.6871 |
3.3738 |
| H9 |
2.1751 |
3.1734 |
2.8060 |
1.1074 |
3.8421 |
1.8129 |
3.0302 |
2.6871 |
| 1.7756 |
| H10 |
2.1587 |
3.0781 |
2.9000 |
1.1085 |
3.8414 |
1.8039 |
2.6871 |
3.3738 |
1.7756 |
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Maximum atom distance is 4.3177Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.655 |
|
O2 |
C1 |
C4 |
121.655 |
|
C3 |
C1 |
C4 |
116.689 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.188 |
|
C1 |
C3 |
H7 |
110.867 |
|
C1 |
C3 |
H8 |
109.508 |
|
C1 |
C4 |
H6 |
110.188 |
|
C1 |
C4 |
H9 |
110.867 |
|
C1 |
C4 |
H10 |
109.508 |
|
H5 |
C3 |
H7 |
110.290 |
|
H5 |
C3 |
H8 |
109.399 |
|
H6 |
C4 |
H9 |
110.290 |
|
H6 |
C4 |
H10 |
109.399 |
|
H7 |
C3 |
H8 |
106.511 |
|
H9 |
C4 |
H10 |
106.511 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.