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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
PBE1PBE/aug-cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1813 |
|
0.1813 |
-0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3950 |
|
1.3950 |
-0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2844 |
-0.6102 |
|
-0.6102 |
0.0000 |
1.2844 |
| C4 |
0.0000 |
-1.2844 |
-0.6102 |
|
-0.6102 |
0.0000 |
-1.2844 |
| H5 |
0.0653 |
2.1424 |
0.0657 |
|
0.0657 |
0.0653 |
2.1424 |
| H6 |
-0.0653 |
-2.1424 |
0.0657 |
|
0.0657 |
-0.0653 |
-2.1424 |
| H7 |
0.8397 |
1.2979 |
-1.3203 |
|
-1.3203 |
0.8397 |
1.2979 |
| H8 |
-0.9213 |
1.3528 |
-1.2079 |
|
-1.2079 |
-0.9213 |
1.3528 |
| H9 |
-0.8397 |
-1.2979 |
-1.3203 |
|
-1.3203 |
-0.8397 |
-1.2979 |
| H10 |
0.9213 |
-1.3528 |
-1.2079 |
|
-1.2079 |
0.9213 |
-1.3528 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2137 |
1.5087 |
1.5087 |
2.1465 |
2.1465 |
2.1550 |
2.1468 |
2.1550 |
2.1468 |
| O2 |
1.2137 |
| 2.3813 |
2.3813 |
2.5221 |
2.5221 |
3.1244 |
3.0747 |
3.1244 |
3.0747 |
| C3 |
1.5087 |
2.3813 |
| 2.5688 |
1.0942 |
3.4934 |
1.0997 |
1.1003 |
2.8067 |
2.8567 |
| C4 |
1.5087 |
2.3813 |
2.5688 |
| 3.4934 |
1.0942 |
2.8067 |
2.8567 |
1.0997 |
1.1003 |
| H5 |
2.1465 |
2.5221 |
1.0942 |
3.4934 |
| 4.2868 |
1.7983 |
1.7941 |
3.8178 |
3.8173 |
| H6 |
2.1465 |
2.5221 |
3.4934 |
1.0942 |
4.2868 |
| 3.8178 |
3.8173 |
1.7983 |
1.7941 |
| H7 |
2.1550 |
3.1244 |
1.0997 |
2.8067 |
1.7983 |
3.8178 |
| 1.7654 |
3.0916 |
2.6544 |
| H8 |
2.1468 |
3.0747 |
1.1003 |
2.8567 |
1.7941 |
3.8173 |
1.7654 |
| 2.6544 |
3.2735 |
| H9 |
2.1550 |
3.1244 |
2.8067 |
1.0997 |
3.8178 |
1.7983 |
3.0916 |
2.6544 |
| 1.7654 |
| H10 |
2.1468 |
3.0747 |
2.8567 |
1.1003 |
3.8173 |
1.7941 |
2.6544 |
3.2735 |
1.7654 |
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Maximum atom distance is 4.2868Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.643 |
|
O2 |
C1 |
C4 |
121.643 |
|
C3 |
C1 |
C4 |
116.714 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.090 |
|
C1 |
C3 |
H7 |
110.436 |
|
C1 |
C3 |
H8 |
109.751 |
|
C1 |
C4 |
H6 |
110.090 |
|
C1 |
C4 |
H9 |
110.436 |
|
C1 |
C4 |
H10 |
109.751 |
|
H5 |
C3 |
H7 |
110.100 |
|
H5 |
C3 |
H8 |
109.677 |
|
H6 |
C4 |
H9 |
110.100 |
|
H6 |
C4 |
H10 |
109.677 |
|
H7 |
C3 |
H8 |
106.728 |
|
H9 |
C4 |
H10 |
106.728 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.