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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
B3LYP/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1818 |
|
0.0000 |
0.1818 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4008 |
|
0.0000 |
1.4008 |
0.0000 |
| C3 |
0.0000 |
1.2933 |
-0.6136 |
|
1.2933 |
-0.6136 |
0.0005 |
| C4 |
0.0000 |
-1.2933 |
-0.6136 |
|
-1.2933 |
-0.6136 |
-0.0005 |
| H5 |
0.0417 |
2.1483 |
0.0629 |
|
2.1483 |
0.0629 |
0.0425 |
| H6 |
-0.0417 |
-2.1483 |
0.0629 |
|
-2.1483 |
0.0629 |
-0.0425 |
| H7 |
0.8542 |
1.3215 |
-1.3004 |
|
1.3211 |
-1.3004 |
0.8547 |
| H8 |
-0.9052 |
1.3567 |
-1.2296 |
|
1.3570 |
-1.2296 |
-0.9047 |
| H9 |
-0.8542 |
-1.3215 |
-1.3004 |
|
-1.3211 |
-1.3004 |
-0.8547 |
| H10 |
0.9052 |
-1.3567 |
-1.2296 |
|
-1.3570 |
-1.2296 |
0.9047 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2190 |
1.5183 |
1.5183 |
2.1520 |
2.1520 |
2.1617 |
2.1569 |
2.1617 |
2.1569 |
| O2 |
1.2190 |
| 2.3938 |
2.3938 |
2.5312 |
2.5312 |
3.1261 |
3.0950 |
3.1261 |
3.0950 |
| C3 |
1.5183 |
2.3938 |
| 2.5866 |
1.0910 |
3.5077 |
1.0965 |
1.0968 |
2.8352 |
2.8673 |
| C4 |
1.5183 |
2.3938 |
2.5866 |
| 3.5077 |
1.0910 |
2.8352 |
2.8673 |
1.0965 |
1.0968 |
| H5 |
2.1520 |
2.5312 |
1.0910 |
3.5077 |
| 4.2974 |
1.7895 |
1.7872 |
3.8341 |
3.8342 |
| H6 |
2.1520 |
2.5312 |
3.5077 |
1.0910 |
4.2974 |
| 3.8341 |
3.8342 |
1.7895 |
1.7872 |
| H7 |
2.1617 |
3.1261 |
1.0965 |
2.8352 |
1.7895 |
3.8341 |
| 1.7612 |
3.1470 |
2.6796 |
| H8 |
2.1569 |
3.0950 |
1.0968 |
2.8673 |
1.7872 |
3.8342 |
1.7612 |
| 2.6796 |
3.2619 |
| H9 |
2.1617 |
3.1261 |
2.8352 |
1.0965 |
3.8341 |
1.7895 |
3.1470 |
2.6796 |
| 1.7612 |
| H10 |
2.1569 |
3.0950 |
2.8673 |
1.0968 |
3.8342 |
1.7872 |
2.6796 |
3.2619 |
1.7612 |
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Maximum atom distance is 4.2974Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.591 |
|
O2 |
C1 |
C4 |
121.591 |
|
C3 |
C1 |
C4 |
116.819 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.044 |
|
C1 |
C3 |
H7 |
110.487 |
|
C1 |
C3 |
H8 |
110.089 |
|
C1 |
C4 |
H6 |
110.044 |
|
C1 |
C4 |
H9 |
110.487 |
|
C1 |
C4 |
H10 |
110.089 |
|
H5 |
C3 |
H7 |
109.783 |
|
H5 |
C3 |
H8 |
109.543 |
|
H6 |
C4 |
H9 |
109.783 |
|
H6 |
C4 |
H10 |
109.543 |
|
H7 |
C3 |
H8 |
106.838 |
|
H9 |
C4 |
H10 |
106.838 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.