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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
B3LYP/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.1428 |
0.0000 |
|
0.0952 |
-0.1064 |
0.0000 |
O2 |
0.4866 |
1.2854 |
0.0000 |
|
0.4947 |
-1.2823 |
0.0000 |
C3 |
-1.4300 |
-0.0346 |
0.0000 |
|
1.0424 |
0.9795 |
0.0000 |
C4 |
0.8876 |
-1.0914 |
0.0000 |
|
-1.3893 |
0.2212 |
0.0000 |
H5 |
-2.0651 |
0.8447 |
0.0000 |
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2.1021 |
0.7479 |
0.0000 |
H6 |
-1.8873 |
-1.0196 |
0.0000 |
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0.7262 |
2.0185 |
0.0000 |
H7 |
1.9355 |
-0.7878 |
0.0000 |
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-1.9675 |
-0.7039 |
0.0000 |
H8 |
0.6891 |
-1.7105 |
0.8826 |
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-1.6543 |
0.8149 |
0.8826 |
H9 |
0.6891 |
-1.7105 |
-0.8826 |
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-1.6543 |
0.8149 |
-0.8826 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.2419 |
1.4410 |
1.5203 |
2.1811 |
2.2166 |
2.1476 |
2.1653 |
2.1653 |
O2 |
1.2419 |
| 2.3272 |
2.4104 |
2.5895 |
3.3089 |
2.5292 |
3.1297 |
3.1297 |
C3 |
1.4410 |
2.3272 |
| 2.5472 |
1.0847 |
1.0860 |
3.4487 |
2.8423 |
2.8423 |
C4 |
1.5203 |
2.4104 |
2.5472 |
| 3.5309 |
2.7759 |
1.0910 |
1.0962 |
1.0962 |
H5 |
2.1811 |
2.5895 |
1.0847 |
3.5309 |
| 1.8728 |
4.3208 |
3.8593 |
3.8593 |
H6 |
2.2166 |
3.3089 |
1.0860 |
2.7759 |
1.8728 |
| 3.8298 |
2.8097 |
2.8097 |
H7 |
2.1476 |
2.5292 |
3.4487 |
1.0910 |
4.3208 |
3.8298 |
| 1.7843 |
1.7843 |
H8 |
2.1653 |
3.1297 |
2.8423 |
1.0962 |
3.8593 |
2.8097 |
1.7843 |
| 1.7652 |
H9 |
2.1653 |
3.1297 |
2.8423 |
1.0962 |
3.8593 |
2.8097 |
1.7843 |
1.7652 |
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Maximum atom distance is 4.3208Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
C3 |
120.142 |
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O2 |
C1 |
C4 |
121.207 |
C3 |
C1 |
C4 |
118.651 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
H5 |
118.765 |
|
C1 |
C3 |
H6 |
121.975 |
C1 |
C4 |
H7 |
109.561 |
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C1 |
C4 |
H8 |
110.657 |
C1 |
C4 |
H9 |
110.657 |
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H5 |
C3 |
H6 |
119.260 |
H7 |
C4 |
H8 |
109.337 |
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H7 |
C4 |
H9 |
109.337 |
H8 |
C4 |
H9 |
107.250 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.