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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
B2PLYP=FULL/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1857 |
|
0.1857 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3981 |
|
1.3981 |
0.0001 |
0.0000 |
| C3 |
0.0000 |
1.2887 |
-0.6143 |
|
-0.6143 |
-0.0000 |
1.2887 |
| C4 |
0.0000 |
-1.2887 |
-0.6143 |
|
-0.6143 |
-0.0000 |
-1.2887 |
| H5 |
0.0671 |
2.1392 |
0.0606 |
|
0.0606 |
0.0671 |
2.1392 |
| H6 |
-0.0671 |
-2.1392 |
0.0606 |
|
0.0606 |
-0.0671 |
-2.1392 |
| H7 |
0.8355 |
1.3101 |
-1.3185 |
|
-1.3186 |
0.8354 |
1.3101 |
| H8 |
-0.9165 |
1.3672 |
-1.2055 |
|
-1.2054 |
-0.9165 |
1.3672 |
| H9 |
-0.8355 |
-1.3101 |
-1.3185 |
|
-1.3185 |
-0.8355 |
-1.3101 |
| H10 |
0.9165 |
-1.3672 |
-1.2055 |
|
-1.2055 |
0.9164 |
-1.3672 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2124 |
1.5168 |
1.5168 |
2.1439 |
2.1439 |
2.1627 |
2.1551 |
2.1627 |
2.1551 |
| O2 |
1.2124 |
| 2.3897 |
2.3897 |
2.5238 |
2.5238 |
3.1296 |
3.0802 |
3.1296 |
3.0802 |
| C3 |
1.5168 |
2.3897 |
| 2.5774 |
1.0879 |
3.4944 |
1.0929 |
1.0934 |
2.8192 |
2.8711 |
| C4 |
1.5168 |
2.3897 |
2.5774 |
| 3.4944 |
1.0879 |
2.8192 |
2.8711 |
1.0929 |
1.0934 |
| H5 |
2.1439 |
2.5238 |
1.0879 |
3.4944 |
| 4.2806 |
1.7832 |
1.7794 |
3.8229 |
3.8235 |
| H6 |
2.1439 |
2.5238 |
3.4944 |
1.0879 |
4.2806 |
| 3.8229 |
3.8235 |
1.7832 |
1.7794 |
| H7 |
2.1627 |
3.1296 |
1.0929 |
2.8192 |
1.7832 |
3.8229 |
| 1.7565 |
3.1077 |
2.6809 |
| H8 |
2.1551 |
3.0802 |
1.0934 |
2.8711 |
1.7794 |
3.8235 |
1.7565 |
| 2.6809 |
3.2918 |
| H9 |
2.1627 |
3.1296 |
2.8192 |
1.0929 |
3.8229 |
1.7832 |
3.1077 |
2.6809 |
| 1.7565 |
| H10 |
2.1551 |
3.0802 |
2.8711 |
1.0934 |
3.8235 |
1.7794 |
2.6809 |
3.2918 |
1.7565 |
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Maximum atom distance is 4.2806Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.832 |
|
O2 |
C1 |
C4 |
121.832 |
|
C3 |
C1 |
C4 |
116.336 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.695 |
|
C1 |
C3 |
H7 |
110.886 |
|
C1 |
C3 |
H8 |
110.249 |
|
C1 |
C4 |
H6 |
109.695 |
|
C1 |
C4 |
H9 |
110.886 |
|
C1 |
C4 |
H10 |
110.249 |
|
H5 |
C3 |
H7 |
109.712 |
|
H5 |
C3 |
H8 |
109.330 |
|
H6 |
C4 |
H9 |
109.712 |
|
H6 |
C4 |
H10 |
109.330 |
|
H7 |
C3 |
H8 |
106.919 |
|
H9 |
C4 |
H10 |
106.919 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.