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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
MP2=FULL/6-311G**
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 |
1.4026 |
|
1.4026 |
-0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2847 |
-0.6171 |
|
-0.6171 |
0.0000 |
1.2847 |
| C4 |
0.0000 |
-1.2847 |
-0.6171 |
|
-0.6171 |
0.0000 |
-1.2847 |
| H5 |
0.1531 |
2.1348 |
0.0473 |
|
0.0473 |
0.1531 |
2.1348 |
| H6 |
-0.1531 |
-2.1348 |
0.0473 |
|
0.0473 |
-0.1531 |
-2.1348 |
| H7 |
0.7783 |
1.2586 |
-1.3849 |
|
-1.3849 |
0.7784 |
1.2586 |
| H8 |
-0.9612 |
1.3912 |
-1.1303 |
|
-1.1303 |
-0.9612 |
1.3912 |
| H9 |
-0.7783 |
-1.2586 |
-1.3849 |
|
-1.3849 |
-0.7783 |
-1.2586 |
| H10 |
0.9612 |
-1.3912 |
-1.1303 |
|
-1.1303 |
0.9612 |
-1.3912 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2159 |
1.5154 |
1.5154 |
2.1448 |
2.1448 |
2.1586 |
2.1433 |
2.1586 |
2.1433 |
| O2 |
1.2159 |
| 2.3936 |
2.3936 |
2.5333 |
2.5333 |
3.1559 |
3.0454 |
3.1559 |
3.0454 |
| C3 |
1.5154 |
2.3936 |
| 2.5694 |
1.0897 |
3.4868 |
1.0936 |
1.0948 |
2.7683 |
2.8892 |
| C4 |
1.5154 |
2.3936 |
2.5694 |
| 3.4868 |
1.0897 |
2.7683 |
2.8892 |
1.0936 |
1.0948 |
| H5 |
2.1448 |
2.5333 |
1.0897 |
3.4868 |
| 4.2805 |
1.7916 |
1.7836 |
3.7991 |
3.8042 |
| H6 |
2.1448 |
2.5333 |
3.4868 |
1.0897 |
4.2805 |
| 3.7991 |
3.8042 |
1.7916 |
1.7836 |
| H7 |
2.1586 |
3.1559 |
1.0936 |
2.7683 |
1.7916 |
3.7991 |
| 1.7631 |
2.9596 |
2.6682 |
| H8 |
2.1433 |
3.0454 |
1.0948 |
2.8892 |
1.7836 |
3.8042 |
1.7631 |
| 2.6682 |
3.3819 |
| H9 |
2.1586 |
3.1559 |
2.7683 |
1.0936 |
3.7991 |
1.7916 |
2.9596 |
2.6682 |
| 1.7631 |
| H10 |
2.1433 |
3.0454 |
2.8892 |
1.0948 |
3.8042 |
1.7836 |
2.6682 |
3.3819 |
1.7631 |
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Maximum atom distance is 4.2805Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
122.033 |
|
O2 |
C1 |
C4 |
122.033 |
|
C3 |
C1 |
C4 |
115.934 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.754 |
|
C1 |
C3 |
H7 |
110.617 |
|
C1 |
C3 |
H8 |
109.337 |
|
C1 |
C4 |
H6 |
109.754 |
|
C1 |
C4 |
H9 |
110.617 |
|
C1 |
C4 |
H10 |
109.337 |
|
H5 |
C3 |
H7 |
110.284 |
|
H5 |
C3 |
H8 |
109.464 |
|
H6 |
C4 |
H9 |
110.284 |
|
H6 |
C4 |
H10 |
109.464 |
|
H7 |
C3 |
H8 |
107.341 |
|
H9 |
C4 |
H10 |
107.341 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.