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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
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1401 |
0.0000 |
|
-0.0868 |
0.1099 |
0.0000 |
| O2 |
0.4892 |
1.2589 |
0.0000 |
|
-0.3964 |
1.2912 |
0.0000 |
| C3 |
-1.4214 |
-0.0124 |
0.0000 |
|
-1.1077 |
-0.8907 |
0.0000 |
| C4 |
0.8772 |
-1.0890 |
0.0000 |
|
1.3633 |
-0.3109 |
0.0000 |
| H5 |
-2.0370 |
0.8645 |
0.0000 |
|
-2.1344 |
-0.5841 |
0.0000 |
| H6 |
-1.8844 |
-0.9797 |
0.0000 |
|
-0.8716 |
-1.9367 |
0.0000 |
| H7 |
1.9151 |
-0.7929 |
0.0000 |
|
1.9943 |
0.5647 |
0.0000 |
| H8 |
0.6790 |
-1.6977 |
0.8746 |
|
1.5851 |
-0.9114 |
0.8746 |
| H9 |
0.6790 |
-1.6977 |
-0.8746 |
|
1.5851 |
-0.9114 |
-0.8746 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2211 |
1.4295 |
1.5100 |
2.1620 |
2.1920 |
2.1302 |
2.1455 |
2.1455 |
| O2 |
1.2211 |
| 2.2949 |
2.3798 |
2.5568 |
3.2627 |
2.4987 |
3.0891 |
3.0891 |
| C3 |
1.4295 |
2.2949 |
| 2.5382 |
1.0715 |
1.0723 |
3.4265 |
2.8313 |
2.8313 |
| C4 |
1.5100 |
2.3798 |
2.5382 |
| 3.5084 |
2.7637 |
1.0793 |
1.0839 |
1.0839 |
| H5 |
2.1620 |
2.5568 |
1.0715 |
3.5084 |
| 1.8505 |
4.2856 |
3.8349 |
3.8349 |
| H6 |
2.1920 |
3.2627 |
1.0723 |
2.7637 |
1.8505 |
| 3.8040 |
2.8021 |
2.8021 |
| H7 |
2.1302 |
2.4987 |
3.4265 |
1.0793 |
4.2856 |
3.8040 |
| 1.7639 |
1.7639 |
| H8 |
2.1455 |
3.0891 |
2.8313 |
1.0839 |
3.8349 |
2.8021 |
1.7639 |
| 1.7493 |
| H9 |
2.1455 |
3.0891 |
2.8313 |
1.0839 |
3.8349 |
2.8021 |
1.7639 |
1.7493 |
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Maximum atom distance is 4.2856Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
119.738 |
|
O2 |
C1 |
C4 |
120.869 |
|
C3 |
C1 |
C4 |
119.393 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
118.949 |
|
C1 |
C3 |
H6 |
121.705 |
|
C1 |
C4 |
H7 |
109.597 |
|
C1 |
C4 |
H8 |
110.541 |
|
C1 |
C4 |
H9 |
110.541 |
|
H5 |
C3 |
H6 |
119.347 |
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H7 |
C4 |
H8 |
109.262 |
|
H7 |
C4 |
H9 |
109.262 |
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H8 |
C4 |
H9 |
107.600 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.