|
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)
2Π C*V
1910171554
InChI=1S/C2HO/c1-2-3/h1H INChIKey=QEJQAPYSVNHDJF-UHFFFAOYSA-N
QCISD/STO-3G
Point group is C∞v
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.0000 |
0.0000 |
-0.0350 |
C2 |
0.0000 |
0.0000 |
-1.2753 |
O3 |
0.0000 |
0.0000 |
1.2779 |
H4 |
0.0000 |
0.0000 |
-2.3611 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 |
|
1.2402 |
1.3129 |
2.3260 |
C2 |
1.2402 |
| 2.5532 |
1.0858 |
O3 |
1.3129 |
2.5532 |
| 3.6390 |
H4 |
2.3260 |
1.0858 |
3.6390 |
|
Maximum atom distance is 3.6390Å
between atoms O3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
O3 |
180.000 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
180.000 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.