|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for HCCO (ketenyl radical)
2A" CS
1910171554
InChI=1S/C2HO/c1-2-3/h1H INChIKey=QEJQAPYSVNHDJF-UHFFFAOYSA-N
B3LYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0615 |
0.0000 |
|
0.0111 |
0.0605 |
0.0000 |
| C2 |
1.2662 |
0.1472 |
0.0000 |
|
1.2719 |
-0.0843 |
0.0000 |
| O3 |
-1.2208 |
-0.2504 |
0.0000 |
|
-1.2459 |
-0.0254 |
0.0000 |
| H4 |
2.1691 |
0.7509 |
0.0000 |
|
2.2691 |
0.3461 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
| C1 |
|
1.2691 |
1.2600 |
2.2760 |
| C2 |
1.2691 |
| 2.5185 |
1.0862 |
| O3 |
1.2600 |
2.5185 |
| 3.5346 |
| H4 |
2.2760 |
1.0862 |
3.5346 |
|
Maximum atom distance is 3.5346Å
between atoms O3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
169.538 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
150.100 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.