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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
PBEPBEultrafine/aug-cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0611 |
0.0000 |
|
-0.0223 |
0.0569 |
0.0000 |
C2 |
1.1515 |
-0.5769 |
0.0000 |
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1.2825 |
-0.1177 |
0.0000 |
O3 |
-1.1357 |
0.4122 |
0.0000 |
|
-1.2078 |
-0.0299 |
0.0000 |
H4 |
2.1768 |
-0.2028 |
0.0000 |
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2.1011 |
0.6042 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 |
|
1.3164 |
1.1887 |
2.1928 |
C2 |
1.3164 |
| 2.4919 |
1.0914 |
O3 |
1.1887 |
2.4919 |
| 3.3691 |
H4 |
2.1928 |
1.0914 |
3.3691 |
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Maximum atom distance is 3.3691Å
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 |
168.189 |
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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 |
130.968 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.