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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 CH3CO (Acetyl radical)
2A' CS
1910171554
InChI=1S/C2H3O/c1-2-3/h1H3 INChIKey=TUCNEACPLKLKNU-UHFFFAOYSA-N
mPW1PW91/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.9618 |
-0.6615 |
0.0000 |
|
1.1586 |
0.1425 |
0.0000 |
C2 |
0.0000 |
0.4936 |
0.0000 |
|
-0.2280 |
-0.4378 |
0.0000 |
O3 |
1.1766 |
0.4729 |
0.0000 |
|
-1.2620 |
0.1239 |
0.0000 |
H4 |
-0.4330 |
-1.6183 |
0.0000 |
|
1.1315 |
1.2354 |
0.0000 |
H5 |
-1.6044 |
-0.5789 |
0.8781 |
|
1.6904 |
-0.2275 |
0.8781 |
H6 |
-1.6044 |
-0.5789 |
-0.8781 |
|
1.6904 |
-0.2275 |
-0.8781 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
C1 |
|
1.5031 |
2.4206 |
1.0932 |
1.0912 |
1.0912 |
C2 |
1.5031 |
|
1.1767 |
2.1558 |
2.1202 |
2.1202 |
O3 |
2.4206 |
1.1767 |
| 2.6389 |
3.1002 |
3.1002 |
H4 |
1.0932 |
2.1558 |
2.6389 |
| 1.7954 |
1.7954 |
H5 |
1.0912 |
2.1202 |
3.1002 |
1.7954 |
| 1.7562 |
H6 |
1.0912 |
2.1202 |
3.1002 |
1.7954 |
1.7562 |
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Maximum atom distance is 3.1002Å
between atoms O3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
128.780 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H4 |
111.287 |
|
C2 |
C1 |
H5 |
108.583 |
C2 |
C1 |
H6 |
108.583 |
|
H4 |
C1 |
H5 |
110.550 |
H4 |
C1 |
H6 |
110.550 |
|
H5 |
C1 |
H6 |
107.162 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.