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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/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0494 |
0.0000 |
|
-0.0233 |
0.0436 |
0.0000 |
| C2 |
1.0671 |
-0.6880 |
0.0000 |
|
1.2654 |
-0.1049 |
0.0000 |
| O3 |
-1.0657 |
0.5417 |
0.0000 |
|
-1.1953 |
-0.0236 |
0.0000 |
| H4 |
2.1230 |
-0.5023 |
0.0000 |
|
2.1096 |
0.5559 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
| C1 |
|
1.2972 |
1.1739 |
2.1935 |
| C2 |
1.2972 |
| 2.4620 |
1.0721 |
| O3 |
1.1739 |
2.4620 |
| 3.3553 |
| H4 |
2.1935 |
1.0721 |
3.3553 |
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Maximum atom distance is 3.3553Å
between atoms O3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
170.146 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
135.377 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.