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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/6-311+G(3df,2p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1822 |
|
0.1822 |
-0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3966 |
|
1.3966 |
-0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2782 |
-0.6119 |
|
-0.6119 |
0.0000 |
1.2782 |
| C4 |
0.0000 |
-1.2782 |
-0.6119 |
|
-0.6119 |
0.0000 |
-1.2782 |
| H5 |
0.0006 |
2.1326 |
0.0550 |
|
0.0550 |
0.0006 |
2.1326 |
| H6 |
-0.0006 |
-2.1326 |
0.0550 |
|
0.0550 |
-0.0006 |
-2.1326 |
| H7 |
0.8753 |
1.3139 |
-1.2587 |
|
-1.2586 |
0.8753 |
1.3139 |
| H8 |
-0.8758 |
1.3144 |
-1.2579 |
|
-1.2579 |
-0.8758 |
1.3144 |
| H9 |
-0.8753 |
-1.3139 |
-1.2587 |
|
-1.2587 |
-0.8752 |
-1.3139 |
| H10 |
0.8758 |
-1.3144 |
-1.2579 |
|
-1.2579 |
0.8758 |
-1.3144 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2143 |
1.5048 |
1.5048 |
2.1364 |
2.1364 |
2.1374 |
2.1374 |
2.1374 |
2.1374 |
| O2 |
1.2143 |
| 2.3807 |
2.3807 |
2.5195 |
2.5195 |
3.0891 |
3.0888 |
3.0891 |
3.0888 |
| C3 |
1.5048 |
2.3807 |
| 2.5565 |
1.0838 |
3.4754 |
1.0889 |
1.0888 |
2.8113 |
2.8118 |
| C4 |
1.5048 |
2.3807 |
2.5565 |
| 3.4754 |
1.0838 |
2.8113 |
2.8118 |
1.0889 |
1.0888 |
| H5 |
2.1364 |
2.5195 |
1.0838 |
3.4754 |
| 4.2652 |
1.7779 |
1.7780 |
3.7909 |
3.7910 |
| H6 |
2.1364 |
2.5195 |
3.4754 |
1.0838 |
4.2652 |
| 3.7909 |
3.7910 |
1.7779 |
1.7780 |
| H7 |
2.1374 |
3.0891 |
1.0889 |
2.8113 |
1.7779 |
3.7909 |
| 1.7510 |
3.1574 |
2.6283 |
| H8 |
2.1374 |
3.0888 |
1.0888 |
2.8118 |
1.7780 |
3.7910 |
1.7510 |
| 2.6283 |
3.1589 |
| H9 |
2.1374 |
3.0891 |
2.8113 |
1.0889 |
3.7909 |
1.7779 |
3.1574 |
2.6283 |
| 1.7510 |
| H10 |
2.1374 |
3.0888 |
2.8118 |
1.0888 |
3.7910 |
1.7780 |
2.6283 |
3.1589 |
1.7510 |
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Maximum atom distance is 4.2652Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.852 |
|
O2 |
C1 |
C4 |
121.852 |
|
C3 |
C1 |
C4 |
116.296 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.173 |
|
C1 |
C3 |
H7 |
109.953 |
|
C1 |
C3 |
H8 |
109.955 |
|
C1 |
C4 |
H6 |
110.173 |
|
C1 |
C4 |
H9 |
109.953 |
|
C1 |
C4 |
H10 |
109.955 |
|
H5 |
C3 |
H7 |
109.831 |
|
H5 |
C3 |
H8 |
109.835 |
|
H6 |
C4 |
H9 |
109.831 |
|
H6 |
C4 |
H10 |
109.835 |
|
H7 |
C3 |
H8 |
107.043 |
|
H9 |
C4 |
H10 |
107.043 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.