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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
MP3/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0520 |
0.0000 |
|
-0.0294 |
0.0429 |
0.0000 |
| C2 |
0.9789 |
-0.8060 |
0.0000 |
|
1.2632 |
-0.1108 |
0.0000 |
| O3 |
-0.9894 |
0.6489 |
0.0000 |
|
-1.1829 |
-0.0247 |
0.0000 |
| H4 |
2.0417 |
-0.6667 |
0.0000 |
|
2.0607 |
0.6054 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
| C1 |
|
1.3017 |
1.1554 |
2.1645 |
| C2 |
1.3017 |
| 2.4476 |
1.0719 |
| O3 |
1.1554 |
2.4476 |
| 3.3043 |
| H4 |
2.1645 |
1.0719 |
3.3043 |
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Maximum atom distance is 3.3043Å
between atoms O3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
169.864 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
131.296 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.