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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/STO-3G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1995 |
|
0.1995 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4626 |
|
1.4626 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.3196 |
-0.6465 |
|
-0.6465 |
-0.0000 |
1.3196 |
| C4 |
0.0000 |
-1.3196 |
-0.6465 |
|
-0.6465 |
-0.0000 |
-1.3196 |
| H5 |
0.0001 |
2.2006 |
0.0170 |
|
0.0170 |
0.0001 |
2.2006 |
| H6 |
-0.0001 |
-2.2006 |
0.0170 |
|
0.0170 |
-0.0001 |
-2.2006 |
| H7 |
0.8934 |
1.3570 |
-1.2936 |
|
-1.2936 |
0.8934 |
1.3570 |
| H8 |
-0.8935 |
1.3571 |
-1.2934 |
|
-1.2934 |
-0.8935 |
1.3571 |
| H9 |
-0.8934 |
-1.3570 |
-1.2936 |
|
-1.2936 |
-0.8934 |
-1.3570 |
| H10 |
0.8935 |
-1.3571 |
-1.2934 |
|
-1.2934 |
0.8935 |
-1.3571 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2631 |
1.5675 |
1.5675 |
2.2082 |
2.2082 |
2.2065 |
2.2065 |
2.2065 |
2.2065 |
| O2 |
1.2631 |
| 2.4879 |
2.4879 |
2.6330 |
2.6330 |
3.1994 |
3.1993 |
3.1994 |
3.1993 |
| C3 |
1.5675 |
2.4879 |
| 2.6392 |
1.1029 |
3.5822 |
1.1037 |
1.1037 |
2.8950 |
2.8951 |
| C4 |
1.5675 |
2.4879 |
2.6392 |
| 3.5822 |
1.1029 |
2.8950 |
2.8951 |
1.1037 |
1.1037 |
| H5 |
2.2082 |
2.6330 |
1.1029 |
3.5822 |
| 4.4012 |
1.7964 |
1.7964 |
3.8952 |
3.8952 |
| H6 |
2.2082 |
2.6330 |
3.5822 |
1.1029 |
4.4012 |
| 3.8952 |
3.8952 |
1.7964 |
1.7964 |
| H7 |
2.2065 |
3.1994 |
1.1037 |
2.8950 |
1.7964 |
3.8952 |
| 1.7869 |
3.2493 |
2.7141 |
| H8 |
2.2065 |
3.1993 |
1.1037 |
2.8951 |
1.7964 |
3.8952 |
1.7869 |
| 2.7141 |
3.2497 |
| H9 |
2.2065 |
3.1994 |
2.8950 |
1.1037 |
3.8952 |
1.7964 |
3.2493 |
2.7141 |
| 1.7869 |
| H10 |
2.2065 |
3.1993 |
2.8951 |
1.1037 |
3.8952 |
1.7964 |
2.7141 |
3.2497 |
1.7869 |
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Maximum atom distance is 4.4012Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
122.663 |
|
O2 |
C1 |
C4 |
122.663 |
|
C3 |
C1 |
C4 |
114.674 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.356 |
|
C1 |
C3 |
H7 |
110.178 |
|
C1 |
C3 |
H8 |
110.176 |
|
C1 |
C4 |
H6 |
110.356 |
|
C1 |
C4 |
H9 |
110.178 |
|
C1 |
C4 |
H10 |
110.176 |
|
H5 |
C3 |
H7 |
108.998 |
|
H5 |
C3 |
H8 |
108.996 |
|
H6 |
C4 |
H9 |
108.998 |
|
H6 |
C4 |
H10 |
108.996 |
|
H7 |
C3 |
H8 |
108.087 |
|
H9 |
C4 |
H10 |
108.087 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.