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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/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1395 |
0.0000 |
|
-0.0901 |
0.1065 |
0.0000 |
| O2 |
0.5021 |
1.2603 |
0.0000 |
|
-0.4305 |
1.2865 |
0.0000 |
| C3 |
-1.4252 |
-0.0015 |
0.0000 |
|
-1.0872 |
-0.9215 |
0.0000 |
| C4 |
0.8692 |
-1.0998 |
0.0000 |
|
1.3738 |
-0.2784 |
0.0000 |
| H5 |
-2.0340 |
0.8824 |
0.0000 |
|
-2.1228 |
-0.6398 |
0.0000 |
| H6 |
-1.9000 |
-0.9650 |
0.0000 |
|
-0.8275 |
-1.9638 |
0.0000 |
| H7 |
1.9109 |
-0.8092 |
0.0000 |
|
1.9816 |
0.6162 |
0.0000 |
| H8 |
0.6711 |
-1.7100 |
0.8760 |
|
1.6166 |
-0.8723 |
0.8760 |
| H9 |
0.6711 |
-1.7100 |
-0.8760 |
|
1.6166 |
-0.8723 |
-0.8760 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2281 |
1.4322 |
1.5137 |
2.1654 |
2.1978 |
2.1335 |
2.1537 |
2.1537 |
| O2 |
1.2281 |
| 2.3036 |
2.3884 |
2.5641 |
3.2745 |
2.5035 |
3.1014 |
3.1014 |
| C3 |
1.4322 |
2.3036 |
| 2.5437 |
1.0733 |
1.0742 |
3.4325 |
2.8426 |
2.8426 |
| C4 |
1.5137 |
2.3884 |
2.5437 |
| 3.5153 |
2.7725 |
1.0815 |
1.0858 |
1.0858 |
| H5 |
2.1654 |
2.5641 |
1.0733 |
3.5153 |
| 1.8523 |
4.2923 |
3.8477 |
3.8477 |
| H6 |
2.1978 |
3.2745 |
1.0742 |
2.7725 |
1.8523 |
| 3.8142 |
2.8165 |
2.8165 |
| H7 |
2.1335 |
2.5035 |
3.4325 |
1.0815 |
4.2923 |
3.8142 |
| 1.7652 |
1.7652 |
| H8 |
2.1537 |
3.1014 |
2.8426 |
1.0858 |
3.8477 |
2.8165 |
1.7652 |
| 1.7520 |
| H9 |
2.1537 |
3.1014 |
2.8426 |
1.0858 |
3.8477 |
2.8165 |
1.7652 |
1.7520 |
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Maximum atom distance is 4.2923Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
119.786 |
|
O2 |
C1 |
C4 |
120.822 |
|
C3 |
C1 |
C4 |
119.392 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
118.905 |
|
C1 |
C3 |
H6 |
121.887 |
|
C1 |
C4 |
H7 |
109.462 |
|
C1 |
C4 |
H8 |
110.815 |
|
C1 |
C4 |
H9 |
110.815 |
|
H5 |
C3 |
H6 |
119.208 |
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H7 |
C4 |
H8 |
109.070 |
|
H7 |
C4 |
H9 |
109.070 |
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H8 |
C4 |
H9 |
107.560 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.