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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
B2PLYP=FULL/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0503 |
0.0000 |
|
0.0215 |
-0.0454 |
0.0000 |
| C2 |
1.0809 |
-0.6621 |
0.0000 |
|
-1.2602 |
0.1356 |
0.0000 |
| O3 |
-1.0763 |
0.5136 |
0.0000 |
|
1.1926 |
-0.0034 |
0.0000 |
| H4 |
2.1256 |
-0.4380 |
0.0000 |
|
-2.1085 |
-0.5140 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
| C1 |
|
1.2945 |
1.1718 |
2.1809 |
| C2 |
1.2945 |
| 2.4568 |
1.0684 |
| O3 |
1.1718 |
2.4568 |
| 3.3403 |
| H4 |
2.1809 |
1.0684 |
3.3403 |
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Maximum atom distance is 3.3403Å
between atoms O3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
169.905 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
134.511 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.