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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 CH3COCH2 (Acetonyl radical)
2A" CS
1910171554
InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3 INChIKey=HNUKTDKISXPDPA-UHFFFAOYSA-N
HF/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1436 |
0.0000 |
|
0.1109 |
-0.0912 |
0.0000 |
| O2 |
0.4538 |
1.2952 |
0.0000 |
|
1.2887 |
-0.4720 |
0.0000 |
| C3 |
-1.4423 |
-0.0667 |
0.0000 |
|
-0.9674 |
-1.0717 |
0.0000 |
| C4 |
0.9244 |
-1.0729 |
0.0000 |
|
-0.2417 |
1.3954 |
0.0000 |
| H5 |
-2.0957 |
0.7945 |
0.0000 |
|
-0.7172 |
-2.1234 |
0.0000 |
| H6 |
-1.8725 |
-1.0584 |
0.0000 |
|
-2.0067 |
-0.7744 |
0.0000 |
| H7 |
1.9602 |
-0.7417 |
0.0000 |
|
0.6719 |
1.9852 |
0.0000 |
| H8 |
0.7427 |
-1.6902 |
0.8817 |
|
-0.8340 |
1.6471 |
0.8817 |
| H9 |
0.7427 |
-1.6902 |
-0.8817 |
|
-0.8340 |
1.6471 |
-0.8817 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2378 |
1.4575 |
1.5278 |
2.1944 |
2.2251 |
2.1508 |
2.1660 |
2.1660 |
| O2 |
1.2378 |
| 2.3344 |
2.4144 |
2.5981 |
3.3092 |
2.5335 |
3.1263 |
3.1263 |
| C3 |
1.4575 |
2.3344 |
| 2.5716 |
1.0810 |
1.0810 |
3.4688 |
2.8613 |
2.8613 |
| C4 |
1.5278 |
2.4144 |
2.5716 |
| 3.5507 |
2.7970 |
1.0875 |
1.0915 |
1.0915 |
| H5 |
2.1944 |
2.5981 |
1.0810 |
3.5507 |
| 1.8662 |
4.3370 |
3.8739 |
3.8739 |
| H6 |
2.2251 |
3.3092 |
1.0810 |
2.7970 |
1.8662 |
| 3.8458 |
2.8312 |
2.8312 |
| H7 |
2.1508 |
2.5335 |
3.4688 |
1.0875 |
4.3370 |
3.8458 |
| 1.7774 |
1.7774 |
| H8 |
2.1660 |
3.1263 |
2.8613 |
1.0915 |
3.8739 |
2.8312 |
1.7774 |
| 1.7634 |
| H9 |
2.1660 |
3.1263 |
2.8613 |
1.0915 |
3.8739 |
2.8312 |
1.7774 |
1.7634 |
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Maximum atom distance is 4.3370Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
119.800 |
|
O2 |
C1 |
C4 |
121.265 |
|
C3 |
C1 |
C4 |
118.935 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
118.895 |
|
C1 |
C3 |
H6 |
121.751 |
|
C1 |
C4 |
H7 |
109.501 |
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C1 |
C4 |
H8 |
110.461 |
|
C1 |
C4 |
H9 |
110.461 |
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H5 |
C3 |
H6 |
119.354 |
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H7 |
C4 |
H8 |
109.315 |
|
H7 |
C4 |
H9 |
109.315 |
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H8 |
C4 |
H9 |
107.755 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.