|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3COCH3 (Acetone)
1A1 C2V
1910171554
InChI=1S/C3H6O/c1-3(2)4/h1-2H3 INChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N
G4
This model chemistry uses a geometry from
B3LYP/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 |
0.1896 |
|
0.1896 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3982 |
|
1.3982 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2900 |
-0.6144 |
|
-0.6144 |
0.0000 |
1.2900 |
| C4 |
0.0000 |
-1.2900 |
-0.6144 |
|
-0.6144 |
0.0000 |
-1.2900 |
| H5 |
0.0017 |
2.1479 |
0.0587 |
|
0.0587 |
0.0017 |
2.1479 |
| H6 |
-0.0017 |
-2.1479 |
0.0587 |
|
0.0587 |
-0.0017 |
-2.1479 |
| H7 |
0.8787 |
1.3318 |
-1.2682 |
|
-1.2682 |
0.8787 |
1.3318 |
| H8 |
-0.8802 |
1.3333 |
-1.2659 |
|
-1.2659 |
-0.8802 |
1.3333 |
| H9 |
-0.8787 |
-1.3318 |
-1.2682 |
|
-1.2682 |
-0.8787 |
-1.3318 |
| H10 |
0.8802 |
-1.3333 |
-1.2659 |
|
-1.2659 |
0.8802 |
-1.3333 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2086 |
1.5201 |
1.5201 |
2.1519 |
2.1519 |
2.1613 |
2.1613 |
2.1613 |
2.1613 |
| O2 |
1.2086 |
| 2.3906 |
2.3906 |
2.5314 |
2.5314 |
3.1074 |
3.1065 |
3.1074 |
3.1065 |
| C3 |
1.5201 |
2.3906 |
| 2.5800 |
1.0905 |
3.5032 |
1.0960 |
1.0960 |
2.8414 |
2.8427 |
| C4 |
1.5201 |
2.3906 |
2.5800 |
| 3.5032 |
1.0905 |
2.8414 |
2.8427 |
1.0960 |
1.0960 |
| H5 |
2.1519 |
2.5314 |
1.0905 |
3.5032 |
| 4.2959 |
1.7877 |
1.7878 |
3.8268 |
3.8270 |
| H6 |
2.1519 |
2.5314 |
3.5032 |
1.0905 |
4.2959 |
| 3.8268 |
3.8270 |
1.7877 |
1.7878 |
| H7 |
2.1613 |
3.1074 |
1.0960 |
2.8414 |
1.7877 |
3.8268 |
| 1.7589 |
3.1910 |
2.6651 |
| H8 |
2.1613 |
3.1065 |
1.0960 |
2.8427 |
1.7878 |
3.8270 |
1.7589 |
| 2.6651 |
3.1953 |
| H9 |
2.1613 |
3.1074 |
2.8414 |
1.0960 |
3.8268 |
1.7877 |
3.1910 |
2.6651 |
| 1.7589 |
| H10 |
2.1613 |
3.1065 |
2.8427 |
1.0960 |
3.8270 |
1.7878 |
2.6651 |
3.1953 |
1.7589 |
|
Maximum atom distance is 4.2959Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
122.012 |
|
O2 |
C1 |
C4 |
122.012 |
|
C3 |
C1 |
C4 |
115.976 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.769 |
|
C1 |
C3 |
H7 |
110.459 |
|
C1 |
C3 |
H8 |
110.459 |
|
C1 |
C4 |
H6 |
109.769 |
|
C1 |
C4 |
H9 |
110.459 |
|
C1 |
C4 |
H10 |
110.459 |
|
H5 |
C3 |
H7 |
109.655 |
|
H5 |
C3 |
H8 |
109.655 |
|
H6 |
C4 |
H9 |
109.655 |
|
H6 |
C4 |
H10 |
109.655 |
|
H7 |
C3 |
H8 |
106.797 |
|
H9 |
C4 |
H10 |
106.797 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.