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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
ROMP2/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0640 |
0.0000 |
|
-0.0192 |
0.0611 |
0.0000 |
C2 |
1.1844 |
-0.4915 |
0.0000 |
|
1.2773 |
-0.1138 |
0.0000 |
O3 |
-1.1609 |
0.3326 |
0.0000 |
|
-1.2072 |
-0.0307 |
0.0000 |
H4 |
2.1805 |
-0.0960 |
0.0000 |
|
2.1090 |
0.5620 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 |
|
1.3082 |
1.1915 |
2.1864 |
C2 |
1.3082 |
| 2.4858 |
1.0718 |
O3 |
1.1915 |
2.4858 |
| 3.3688 |
H4 |
2.1864 |
1.0718 |
3.3688 |
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Maximum atom distance is 3.3688Å
between atoms O3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
O3 |
167.897 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
133.219 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.