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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
QCISD/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0111 |
-0.6419 |
0.0000 |
|
1.1949 |
0.0810 |
0.0000 |
| C2 |
0.0000 |
0.5057 |
0.0000 |
|
-0.2415 |
-0.4443 |
0.0000 |
| O3 |
1.2335 |
0.4443 |
0.0000 |
|
-1.2959 |
0.1987 |
0.0000 |
| H4 |
-0.4962 |
-1.6175 |
0.0000 |
|
1.2084 |
1.1841 |
0.0000 |
| H5 |
-1.6525 |
-0.5601 |
0.8911 |
|
1.7193 |
-0.2971 |
0.8911 |
| H6 |
-1.6525 |
-0.5601 |
-0.8911 |
|
1.7193 |
-0.2971 |
-0.8911 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.5295 |
2.4936 |
1.1032 |
1.1009 |
1.1009 |
| C2 |
1.5295 |
|
1.2350 |
2.1804 |
2.1588 |
2.1588 |
| O3 |
2.4936 |
1.2350 |
| 2.6912 |
3.1830 |
3.1830 |
| H4 |
1.1032 |
2.1804 |
2.6912 |
| 1.8026 |
1.8026 |
| H5 |
1.1009 |
2.1588 |
3.1830 |
1.8026 |
| 1.7822 |
| H6 |
1.1009 |
2.1588 |
3.1830 |
1.8026 |
1.7822 |
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Maximum atom distance is 3.1830Å
between atoms O3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
128.535 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
110.790 |
|
C2 |
C1 |
H5 |
109.232 |
|
C2 |
C1 |
H6 |
109.232 |
|
H4 |
C1 |
H5 |
109.733 |
|
H4 |
C1 |
H6 |
109.733 |
|
H5 |
C1 |
H6 |
108.071 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.