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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)
1A C2
1910171554
InChI=1S/C3H6O/c1-3(2)4/h1-2H3 INChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N
wB97X-D/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 |
0.1888 |
|
0.1767 |
-0.0665 |
-0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3992 |
|
1.3095 |
-0.4929 |
-0.0000 |
| C3 |
0.0000 |
1.2875 |
-0.6157 |
|
-1.0299 |
-0.9880 |
-0.0000 |
| C4 |
0.0000 |
-1.2875 |
-0.6157 |
|
-0.1226 |
1.4219 |
0.0000 |
| H5 |
0.1540 |
2.1402 |
0.0467 |
|
-0.7103 |
-2.0194 |
0.1540 |
| H6 |
-0.1540 |
-2.1402 |
0.0467 |
|
0.7977 |
1.9865 |
-0.1540 |
| H7 |
0.7762 |
1.2648 |
-1.3874 |
|
-1.7441 |
-0.6949 |
0.7762 |
| H8 |
-0.9624 |
1.3962 |
-1.1282 |
|
-1.5477 |
-0.9093 |
-0.9624 |
| H9 |
-0.7762 |
-1.2648 |
-1.3874 |
|
-0.8529 |
1.6725 |
-0.7762 |
| H10 |
0.9624 |
-1.3962 |
-1.1282 |
|
-0.5639 |
1.7042 |
0.9624 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2103 |
1.5182 |
1.5182 |
2.1504 |
2.1504 |
2.1649 |
2.1471 |
2.1649 |
2.1471 |
| O2 |
1.2103 |
| 2.3911 |
2.3911 |
2.5364 |
2.5364 |
3.1571 |
3.0435 |
3.1571 |
3.0435 |
| C3 |
1.5182 |
2.3911 |
| 2.5751 |
1.0907 |
3.4945 |
1.0948 |
1.0957 |
2.7772 |
2.8968 |
| C4 |
1.5182 |
2.3911 |
2.5751 |
| 3.4945 |
1.0907 |
2.7772 |
2.8968 |
1.0948 |
1.0957 |
| H5 |
2.1504 |
2.5364 |
1.0907 |
3.4945 |
| 4.2915 |
1.7917 |
1.7833 |
3.8100 |
3.8132 |
| H6 |
2.1504 |
2.5364 |
3.4945 |
1.0907 |
4.2915 |
| 3.8100 |
3.8132 |
1.7917 |
1.7833 |
| H7 |
2.1649 |
3.1571 |
1.0948 |
2.7772 |
1.7917 |
3.8100 |
| 1.7628 |
2.9680 |
2.6801 |
| H8 |
2.1471 |
3.0435 |
1.0957 |
2.8968 |
1.7833 |
3.8132 |
1.7628 |
| 2.6801 |
3.3916 |
| H9 |
2.1649 |
3.1571 |
2.7772 |
1.0948 |
3.8100 |
1.7917 |
2.9680 |
2.6801 |
| 1.7628 |
| H10 |
2.1471 |
3.0435 |
2.8968 |
1.0957 |
3.8132 |
1.7833 |
2.6801 |
3.3916 |
1.7628 |
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Maximum atom distance is 4.2915Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
122.001 |
|
O2 |
C1 |
C4 |
122.001 |
|
C3 |
C1 |
C4 |
115.997 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.944 |
|
C1 |
C3 |
H7 |
110.853 |
|
C1 |
C3 |
H8 |
109.388 |
|
C1 |
C4 |
H6 |
109.944 |
|
C1 |
C4 |
H9 |
110.853 |
|
C1 |
C4 |
H10 |
109.388 |
|
H5 |
C3 |
H7 |
110.132 |
|
H5 |
C3 |
H8 |
109.301 |
|
H6 |
C4 |
H9 |
110.132 |
|
H6 |
C4 |
H10 |
109.301 |
|
H7 |
C3 |
H8 |
107.168 |
|
H9 |
C4 |
H10 |
107.168 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.