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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
MP2/3-21G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1886 |
|
0.0000 |
0.1886 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4404 |
|
0.0000 |
1.4404 |
0.0000 |
| C3 |
0.0000 |
1.2911 |
-0.6358 |
|
1.2911 |
-0.6358 |
0.0000 |
| C4 |
0.0000 |
-1.2911 |
-0.6358 |
|
-1.2911 |
-0.6358 |
-0.0000 |
| H5 |
0.0008 |
2.1464 |
0.0437 |
|
2.1464 |
0.0437 |
0.0009 |
| H6 |
-0.0008 |
-2.1464 |
0.0437 |
|
-2.1464 |
0.0437 |
-0.0009 |
| H7 |
0.8867 |
1.3265 |
-1.2790 |
|
1.3265 |
-1.2790 |
0.8867 |
| H8 |
-0.8879 |
1.3273 |
-1.2772 |
|
1.3273 |
-1.2772 |
-0.8879 |
| H9 |
-0.8867 |
-1.3265 |
-1.2790 |
|
-1.3265 |
-1.2790 |
-0.8867 |
| H10 |
0.8879 |
-1.3273 |
-1.2772 |
|
-1.3273 |
-1.2772 |
0.8879 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2518 |
1.5318 |
1.5318 |
2.1513 |
2.1513 |
2.1678 |
2.1677 |
2.1678 |
2.1677 |
| O2 |
1.2518 |
| 2.4449 |
2.4449 |
2.5608 |
2.5608 |
3.1529 |
3.1521 |
3.1529 |
3.1521 |
| C3 |
1.5318 |
2.4449 |
| 2.5822 |
1.0924 |
3.5040 |
1.0960 |
1.0960 |
2.8376 |
2.8383 |
| C4 |
1.5318 |
2.4449 |
2.5822 |
| 3.5040 |
1.0924 |
2.8376 |
2.8383 |
1.0960 |
1.0960 |
| H5 |
2.1513 |
2.5608 |
1.0924 |
3.5040 |
| 4.2928 |
1.7907 |
1.7905 |
3.8208 |
3.8208 |
| H6 |
2.1513 |
2.5608 |
3.5040 |
1.0924 |
4.2928 |
| 3.8208 |
3.8208 |
1.7907 |
1.7905 |
| H7 |
2.1678 |
3.1529 |
1.0960 |
2.8376 |
1.7907 |
3.8208 |
| 1.7746 |
3.1911 |
2.6538 |
| H8 |
2.1677 |
3.1521 |
1.0960 |
2.8383 |
1.7905 |
3.8208 |
1.7746 |
| 2.6538 |
3.1938 |
| H9 |
2.1678 |
3.1529 |
2.8376 |
1.0960 |
3.8208 |
1.7907 |
3.1911 |
2.6538 |
| 1.7746 |
| H10 |
2.1677 |
3.1521 |
2.8383 |
1.0960 |
3.8208 |
1.7905 |
2.6538 |
3.1938 |
1.7746 |
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Maximum atom distance is 4.2928Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
122.559 |
|
O2 |
C1 |
C4 |
122.559 |
|
C3 |
C1 |
C4 |
114.883 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
108.977 |
|
C1 |
C3 |
H7 |
110.062 |
|
C1 |
C3 |
H8 |
110.047 |
|
C1 |
C4 |
H6 |
108.977 |
|
C1 |
C4 |
H9 |
110.062 |
|
C1 |
C4 |
H10 |
110.047 |
|
H5 |
C3 |
H7 |
109.825 |
|
H5 |
C3 |
H8 |
109.804 |
|
H6 |
C4 |
H9 |
109.825 |
|
H6 |
C4 |
H10 |
109.804 |
|
H7 |
C3 |
H8 |
108.116 |
|
H9 |
C4 |
H10 |
108.116 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.