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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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Geometry for CH3COCH2 (Acetonyl radical)
2A" CS
1910171554
InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3 INChIKey=HNUKTDKISXPDPA-UHFFFAOYSA-N
CCSD(T)=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1445 |
0.0000 |
|
0.0812 |
-0.1195 |
0.0000 |
| O2 |
0.4574 |
1.2990 |
0.0000 |
|
0.3522 |
-1.3313 |
0.0000 |
| C3 |
-1.4319 |
-0.0736 |
0.0000 |
|
1.1427 |
0.8660 |
0.0000 |
| C4 |
0.9129 |
-1.0694 |
0.0000 |
|
-1.3562 |
0.3710 |
0.0000 |
| H5 |
-2.0934 |
0.7885 |
0.0000 |
|
2.1744 |
0.5252 |
0.0000 |
| H6 |
-1.8640 |
-1.0721 |
0.0000 |
|
0.9384 |
1.9347 |
0.0000 |
| H7 |
1.9535 |
-0.7331 |
0.0000 |
|
-2.0276 |
-0.4922 |
0.0000 |
| H8 |
0.7294 |
-1.6919 |
0.8866 |
|
-1.5546 |
0.9889 |
0.8866 |
| H9 |
0.7294 |
-1.6919 |
-0.8866 |
|
-1.5546 |
0.9889 |
-0.8866 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2418 |
1.4484 |
1.5188 |
2.1902 |
2.2259 |
2.1415 |
2.1657 |
2.1657 |
| O2 |
1.2418 |
| 2.3352 |
2.4118 |
2.6013 |
3.3182 |
2.5235 |
3.1314 |
3.1314 |
| C3 |
1.4484 |
2.3352 |
| 2.5475 |
1.0866 |
1.0880 |
3.4490 |
2.8419 |
2.8419 |
| C4 |
1.5188 |
2.4118 |
2.5475 |
| 3.5340 |
2.7768 |
1.0936 |
1.0987 |
1.0987 |
| H5 |
2.1902 |
2.6013 |
1.0866 |
3.5340 |
| 1.8747 |
4.3234 |
3.8609 |
3.8609 |
| H6 |
2.2259 |
3.3182 |
1.0880 |
2.7768 |
1.8747 |
| 3.8324 |
2.8100 |
2.8100 |
| H7 |
2.1415 |
2.5235 |
3.4490 |
1.0936 |
4.3234 |
3.8324 |
| 1.7898 |
1.7898 |
| H8 |
2.1657 |
3.1314 |
2.8419 |
1.0987 |
3.8609 |
2.8100 |
1.7898 |
| 1.7732 |
| H9 |
2.1657 |
3.1314 |
2.8419 |
1.0987 |
3.8609 |
2.8100 |
1.7898 |
1.7732 |
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Maximum atom distance is 4.3234Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
120.271 |
|
O2 |
C1 |
C4 |
121.444 |
|
C3 |
C1 |
C4 |
118.286 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
118.841 |
|
C1 |
C3 |
H6 |
122.057 |
|
C1 |
C4 |
H7 |
109.036 |
|
C1 |
C4 |
H8 |
110.638 |
|
C1 |
C4 |
H9 |
110.638 |
|
H5 |
C3 |
H6 |
119.102 |
|
H7 |
C4 |
H8 |
109.457 |
|
H7 |
C4 |
H9 |
109.457 |
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H8 |
C4 |
H9 |
107.592 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.