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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
B97D3/cc-pVTZ
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 |
|
0.1706 |
-0.0805 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4042 |
|
1.2698 |
-0.5995 |
0.0000 |
| C3 |
0.0000 |
1.2888 |
-0.6160 |
|
-1.1072 |
-0.9025 |
0.0000 |
| C4 |
0.0000 |
-1.2888 |
-0.6160 |
|
-0.0068 |
1.4285 |
-0.0000 |
| H5 |
-0.0011 |
2.1500 |
0.0531 |
|
-0.8698 |
-1.9669 |
-0.0011 |
| H6 |
0.0011 |
-2.1500 |
0.0531 |
|
0.9659 |
1.9216 |
0.0011 |
| H7 |
0.8803 |
1.3266 |
-1.2689 |
|
-1.7138 |
-0.6579 |
0.8803 |
| H8 |
-0.8786 |
1.3257 |
-1.2712 |
|
-1.7155 |
-0.6562 |
-0.8786 |
| H9 |
-0.8803 |
-1.3266 |
-1.2689 |
|
-0.5811 |
1.7413 |
-0.8803 |
| H10 |
0.8786 |
-1.3257 |
-1.2712 |
|
-0.5835 |
1.7415 |
0.8786 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2156 |
1.5194 |
1.5194 |
2.1543 |
2.1543 |
2.1585 |
2.1588 |
2.1585 |
2.1588 |
| O2 |
1.2156 |
| 2.3963 |
2.3963 |
2.5393 |
2.5393 |
3.1113 |
3.1124 |
3.1113 |
3.1124 |
| C3 |
1.5194 |
2.3963 |
| 2.5777 |
1.0906 |
3.5033 |
1.0966 |
1.0966 |
2.8358 |
2.8350 |
| C4 |
1.5194 |
2.3963 |
2.5777 |
| 3.5033 |
1.0906 |
2.8358 |
2.8350 |
1.0966 |
1.0966 |
| H5 |
2.1543 |
2.5393 |
1.0906 |
3.5033 |
| 4.3001 |
1.7896 |
1.7898 |
3.8220 |
3.8221 |
| H6 |
2.1543 |
2.5393 |
3.5033 |
1.0906 |
4.3001 |
| 3.8220 |
3.8221 |
1.7896 |
1.7898 |
| H7 |
2.1585 |
3.1113 |
1.0966 |
2.8358 |
1.7896 |
3.8220 |
| 1.7589 |
3.1842 |
2.6523 |
| H8 |
2.1588 |
3.1124 |
1.0966 |
2.8350 |
1.7898 |
3.8221 |
1.7589 |
| 2.6523 |
3.1809 |
| H9 |
2.1585 |
3.1113 |
2.8358 |
1.0966 |
3.8220 |
1.7896 |
3.1842 |
2.6523 |
| 1.7589 |
| H10 |
2.1588 |
3.1124 |
2.8350 |
1.0966 |
3.8221 |
1.7898 |
2.6523 |
3.1809 |
1.7589 |
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Maximum atom distance is 4.3001Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.977 |
|
O2 |
C1 |
C4 |
121.977 |
|
C3 |
C1 |
C4 |
116.047 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.177 |
|
C1 |
C3 |
H7 |
110.151 |
|
C1 |
C3 |
H8 |
110.178 |
|
C1 |
C4 |
H6 |
110.177 |
|
C1 |
C4 |
H9 |
110.151 |
|
C1 |
C4 |
H10 |
110.178 |
|
H5 |
C3 |
H7 |
109.808 |
|
H5 |
C3 |
H8 |
109.829 |
|
H6 |
C4 |
H9 |
109.808 |
|
H6 |
C4 |
H10 |
109.829 |
|
H7 |
C3 |
H8 |
106.636 |
|
H9 |
C4 |
H10 |
106.636 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.