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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
mPW1PW91/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1460 |
0.0000 |
|
-0.0926 |
0.1129 |
0.0000 |
| O2 |
0.4544 |
1.2871 |
0.0000 |
|
-0.4651 |
1.2833 |
0.0000 |
| C3 |
-1.4195 |
-0.0688 |
0.0000 |
|
-1.0538 |
-0.9536 |
0.0000 |
| C4 |
0.9047 |
-1.0634 |
0.0000 |
|
1.3739 |
-0.2482 |
0.0000 |
| H5 |
-2.0740 |
0.7923 |
0.0000 |
|
-2.1059 |
-0.7031 |
0.0000 |
| H6 |
-1.8497 |
-1.0621 |
0.0000 |
|
-0.7563 |
-1.9944 |
0.0000 |
| H7 |
1.9437 |
-0.7430 |
0.0000 |
|
1.9739 |
0.6585 |
0.0000 |
| H8 |
0.7168 |
-1.6833 |
0.8793 |
|
1.6219 |
-0.8466 |
0.8793 |
| H9 |
0.7168 |
-1.6833 |
-0.8793 |
|
1.6219 |
-0.8466 |
-0.8793 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2283 |
1.4357 |
1.5103 |
2.1723 |
2.2093 |
2.1373 |
2.1525 |
2.1525 |
| O2 |
1.2283 |
| 2.3130 |
2.3932 |
2.5763 |
3.2906 |
2.5178 |
3.1089 |
3.1089 |
| C3 |
1.4357 |
2.3130 |
| 2.5281 |
1.0816 |
1.0825 |
3.4301 |
2.8185 |
2.8185 |
| C4 |
1.5103 |
2.3932 |
2.5281 |
| 3.5094 |
2.7545 |
1.0872 |
1.0922 |
1.0922 |
| H5 |
2.1723 |
2.5763 |
1.0816 |
3.5094 |
| 1.8679 |
4.3010 |
3.8328 |
3.8328 |
| H6 |
2.2093 |
3.2906 |
1.0825 |
2.7545 |
1.8679 |
| 3.8068 |
2.7832 |
2.7832 |
| H7 |
2.1373 |
2.5178 |
3.4301 |
1.0872 |
4.3010 |
3.8068 |
| 1.7784 |
1.7784 |
| H8 |
2.1525 |
3.1089 |
2.8185 |
1.0922 |
3.8328 |
2.7832 |
1.7784 |
| 1.7586 |
| H9 |
2.1525 |
3.1089 |
2.8185 |
1.0922 |
3.8328 |
2.7832 |
1.7784 |
1.7586 |
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Maximum atom distance is 4.3010Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
120.317 |
|
O2 |
C1 |
C4 |
121.487 |
|
C3 |
C1 |
C4 |
118.196 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
118.630 |
|
C1 |
C3 |
H6 |
122.021 |
|
C1 |
C4 |
H7 |
109.664 |
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C1 |
C4 |
H8 |
110.576 |
|
C1 |
C4 |
H9 |
110.576 |
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H5 |
C3 |
H6 |
119.349 |
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H7 |
C4 |
H8 |
109.369 |
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H7 |
C4 |
H9 |
109.369 |
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H8 |
C4 |
H9 |
107.242 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.