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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/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1797 |
|
0.0000 |
0.1797 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4055 |
|
0.0000 |
1.4055 |
0.0000 |
| C3 |
0.0000 |
1.2843 |
-0.6165 |
|
1.2843 |
-0.6165 |
0.0000 |
| C4 |
0.0000 |
-1.2843 |
-0.6165 |
|
-1.2843 |
-0.6165 |
-0.0000 |
| H5 |
-0.0005 |
2.1317 |
0.0605 |
|
2.1317 |
0.0605 |
-0.0005 |
| H6 |
0.0005 |
-2.1317 |
0.0605 |
|
-2.1317 |
0.0605 |
0.0005 |
| H7 |
0.8771 |
1.3270 |
-1.2609 |
|
1.3270 |
-1.2609 |
0.8772 |
| H8 |
-0.8768 |
1.3266 |
-1.2615 |
|
1.3266 |
-1.2615 |
-0.8767 |
| H9 |
-0.8771 |
-1.3270 |
-1.2609 |
|
-1.3270 |
-1.2609 |
-0.8772 |
| H10 |
0.8768 |
-1.3266 |
-1.2615 |
|
-1.3266 |
-1.2615 |
0.8767 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2258 |
1.5110 |
1.5110 |
2.1351 |
2.1351 |
2.1461 |
2.1460 |
2.1461 |
2.1460 |
| O2 |
1.2258 |
| 2.3954 |
2.3954 |
2.5206 |
2.5206 |
3.1048 |
3.1050 |
3.1048 |
3.1050 |
| C3 |
1.5110 |
2.3954 |
| 2.5685 |
1.0847 |
3.4824 |
1.0892 |
1.0893 |
2.8290 |
2.8286 |
| C4 |
1.5110 |
2.3954 |
2.5685 |
| 3.4824 |
1.0847 |
2.8290 |
2.8286 |
1.0892 |
1.0893 |
| H5 |
2.1351 |
2.5206 |
1.0847 |
3.4824 |
| 4.2635 |
1.7787 |
1.7787 |
3.8049 |
3.8049 |
| H6 |
2.1351 |
2.5206 |
3.4824 |
1.0847 |
4.2635 |
| 3.8049 |
3.8049 |
1.7787 |
1.7787 |
| H7 |
2.1461 |
3.1048 |
1.0892 |
2.8290 |
1.7787 |
3.8049 |
| 1.7539 |
3.1815 |
2.6536 |
| H8 |
2.1460 |
3.1050 |
1.0893 |
2.8286 |
1.7787 |
3.8049 |
1.7539 |
| 2.6536 |
3.1803 |
| H9 |
2.1461 |
3.1048 |
2.8290 |
1.0892 |
3.8049 |
1.7787 |
3.1815 |
2.6536 |
| 1.7539 |
| H10 |
2.1460 |
3.1050 |
2.8286 |
1.0893 |
3.8049 |
1.7787 |
2.6536 |
3.1803 |
1.7539 |
|
Maximum atom distance is 4.2635Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.797 |
|
O2 |
C1 |
C4 |
121.797 |
|
C3 |
C1 |
C4 |
116.406 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.583 |
|
C1 |
C3 |
H7 |
110.189 |
|
C1 |
C3 |
H8 |
110.183 |
|
C1 |
C4 |
H6 |
109.583 |
|
C1 |
C4 |
H9 |
110.189 |
|
C1 |
C4 |
H10 |
110.183 |
|
H5 |
C3 |
H7 |
109.812 |
|
H5 |
C3 |
H8 |
109.804 |
|
H6 |
C4 |
H9 |
109.812 |
|
H6 |
C4 |
H10 |
109.804 |
|
H7 |
C3 |
H8 |
107.240 |
|
H9 |
C4 |
H10 |
107.240 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.