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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 HCCO (ketenyl radical)
2A" CS
1910171554
InChI=1S/C2HO/c1-2-3/h1H INChIKey=QEJQAPYSVNHDJF-UHFFFAOYSA-N
QCISD(T)/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0677 |
0.0000 |
|
0.0530 |
-0.0421 |
0.0000 |
| C2 |
1.1837 |
-0.4931 |
0.0000 |
|
0.3501 |
1.2336 |
0.0000 |
| O3 |
-1.1618 |
0.3328 |
0.0000 |
|
-0.4619 |
-1.1168 |
0.0000 |
| H4 |
2.1920 |
-0.1099 |
0.0000 |
|
1.2772 |
1.7849 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
| C1 |
|
1.3098 |
1.1917 |
2.1992 |
| C2 |
1.3098 |
| 2.4867 |
1.0786 |
| O3 |
1.1917 |
2.4867 |
| 3.3829 |
| H4 |
2.1992 |
1.0786 |
3.3829 |
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Maximum atom distance is 3.3829Å
between atoms O3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
167.509 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
133.843 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.