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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
MP2/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1873 |
|
0.0000 |
0.1873 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4030 |
|
0.0000 |
1.4030 |
0.0000 |
| C3 |
0.0000 |
1.2828 |
-0.6165 |
|
1.2828 |
-0.6165 |
-0.0000 |
| C4 |
0.0000 |
-1.2828 |
-0.6165 |
|
-1.2828 |
-0.6165 |
0.0000 |
| H5 |
0.0003 |
2.1392 |
0.0544 |
|
2.1392 |
0.0544 |
0.0003 |
| H6 |
-0.0003 |
-2.1392 |
0.0544 |
|
-2.1392 |
0.0544 |
-0.0003 |
| H7 |
0.8783 |
1.3200 |
-1.2649 |
|
1.3200 |
-1.2649 |
0.8782 |
| H8 |
-0.8784 |
1.3203 |
-1.2647 |
|
1.3203 |
-1.2647 |
-0.8784 |
| H9 |
-0.8783 |
-1.3200 |
-1.2649 |
|
-1.3200 |
-1.2649 |
-0.8782 |
| H10 |
0.8784 |
-1.3203 |
-1.2647 |
|
-1.3203 |
-1.2647 |
0.8784 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2157 |
1.5138 |
1.5138 |
2.1433 |
2.1433 |
2.1500 |
2.1501 |
2.1500 |
2.1501 |
| O2 |
1.2157 |
| 2.3925 |
2.3925 |
2.5288 |
2.5288 |
3.1035 |
3.1035 |
3.1035 |
3.1035 |
| C3 |
1.5138 |
2.3925 |
| 2.5656 |
1.0879 |
3.4871 |
1.0923 |
1.0923 |
2.8225 |
2.8227 |
| C4 |
1.5138 |
2.3925 |
2.5656 |
| 3.4871 |
1.0879 |
2.8225 |
2.8227 |
1.0923 |
1.0923 |
| H5 |
2.1433 |
2.5288 |
1.0879 |
3.4871 |
| 4.2784 |
1.7840 |
1.7840 |
3.8051 |
3.8051 |
| H6 |
2.1433 |
2.5288 |
3.4871 |
1.0879 |
4.2784 |
| 3.8051 |
3.8051 |
1.7840 |
1.7840 |
| H7 |
2.1500 |
3.1035 |
1.0923 |
2.8225 |
1.7840 |
3.8051 |
| 1.7566 |
3.1709 |
2.6403 |
| H8 |
2.1501 |
3.1035 |
1.0923 |
2.8227 |
1.7840 |
3.8051 |
1.7566 |
| 2.6403 |
3.1716 |
| H9 |
2.1500 |
3.1035 |
2.8225 |
1.0923 |
3.8051 |
1.7840 |
3.1709 |
2.6403 |
| 1.7566 |
| H10 |
2.1501 |
3.1035 |
2.8227 |
1.0923 |
3.8051 |
1.7840 |
2.6403 |
3.1716 |
1.7566 |
|
Maximum atom distance is 4.2784Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
122.072 |
|
O2 |
C1 |
C4 |
122.072 |
|
C3 |
C1 |
C4 |
115.857 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.851 |
|
C1 |
C3 |
H7 |
110.124 |
|
C1 |
C3 |
H8 |
110.131 |
|
C1 |
C4 |
H6 |
109.851 |
|
C1 |
C4 |
H9 |
110.124 |
|
C1 |
C4 |
H10 |
110.131 |
|
H5 |
C3 |
H7 |
109.820 |
|
H5 |
C3 |
H8 |
109.827 |
|
H6 |
C4 |
H9 |
109.820 |
|
H6 |
C4 |
H10 |
109.827 |
|
H7 |
C3 |
H8 |
107.046 |
|
H9 |
C4 |
H10 |
107.046 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.