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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/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9803 |
-0.6918 |
0.0000 |
|
-1.1950 |
-0.1081 |
0.0000 |
| C2 |
0.0000 |
0.4889 |
0.0000 |
|
0.2448 |
0.4232 |
0.0000 |
| O3 |
1.1959 |
0.5108 |
0.0000 |
|
1.2910 |
-0.1566 |
0.0000 |
| H4 |
-0.4536 |
-1.6499 |
0.0000 |
|
-1.2187 |
-1.2011 |
0.0000 |
| H5 |
-1.6159 |
-0.6092 |
0.8847 |
|
-1.7038 |
0.2816 |
0.8847 |
| H6 |
-1.6159 |
-0.6092 |
-0.8847 |
|
-1.7038 |
0.2816 |
-0.8847 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.5347 |
2.4865 |
1.0933 |
1.0924 |
1.0924 |
| C2 |
1.5347 |
|
1.1961 |
2.1864 |
2.1446 |
2.1446 |
| O3 |
2.4865 |
1.1961 |
| 2.7184 |
3.1533 |
3.1533 |
| H4 |
1.0933 |
2.1864 |
2.7184 |
| 1.7934 |
1.7934 |
| H5 |
1.0924 |
2.1446 |
3.1533 |
1.7934 |
| 1.7693 |
| H6 |
1.0924 |
2.1446 |
3.1533 |
1.7934 |
1.7693 |
|
Maximum atom distance is 3.1533Å
between atoms O3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
130.752 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
111.496 |
|
C2 |
C1 |
H5 |
108.268 |
|
C2 |
C1 |
H6 |
108.268 |
|
H4 |
C1 |
H5 |
110.276 |
|
H4 |
C1 |
H6 |
110.276 |
|
H5 |
C1 |
H6 |
108.160 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.