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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
CID/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.9670 |
-0.6632 |
0.0000 |
|
1.1673 |
0.1113 |
0.0000 |
C2 |
0.0000 |
0.5001 |
0.0000 |
|
-0.2424 |
-0.4374 |
0.0000 |
O3 |
1.1802 |
0.4712 |
0.0000 |
|
-1.2607 |
0.1601 |
0.0000 |
H4 |
-0.4302 |
-1.6124 |
0.0000 |
|
1.1580 |
1.2017 |
0.0000 |
H5 |
-1.6048 |
-0.5891 |
0.8801 |
|
1.6892 |
-0.2628 |
0.8801 |
H6 |
-1.6048 |
-0.5891 |
-0.8801 |
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1.6892 |
-0.2628 |
-0.8801 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
C1 |
|
1.5127 |
2.4285 |
1.0905 |
1.0894 |
1.0894 |
C2 |
1.5127 |
|
1.1806 |
2.1558 |
2.1298 |
2.1298 |
O3 |
2.4285 |
1.1806 |
| 2.6334 |
3.1073 |
3.1073 |
H4 |
1.0905 |
2.1558 |
2.6334 |
| 1.7893 |
1.7893 |
H5 |
1.0894 |
2.1298 |
3.1073 |
1.7893 |
| 1.7602 |
H6 |
1.0894 |
2.1298 |
3.1073 |
1.7893 |
1.7602 |
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Maximum atom distance is 3.1073Å
between atoms O3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
128.335 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H4 |
110.774 |
|
C2 |
C1 |
H5 |
108.778 |
C2 |
C1 |
H6 |
108.778 |
|
H4 |
C1 |
H5 |
110.331 |
H4 |
C1 |
H6 |
110.331 |
|
H5 |
C1 |
H6 |
107.774 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.