|
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 CH2CO (Ketene)
1A1 C2V
1910171554
InChI=1S/C2H2O/c1-2-3/h1H2 INChIKey=CCGKOQOJPYTBIH-UHFFFAOYSA-N
PBE1PBE/daug-cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-1.2042 |
|
-1.2042 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.1026 |
|
0.1026 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
0.0000 |
1.2596 |
|
1.2596 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
0.9403 |
-1.7338 |
|
-1.7338 |
0.9403 |
0.0000 |
| H5 |
0.0000 |
-0.9403 |
-1.7338 |
|
-1.7338 |
-0.9403 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
| C1 |
|
1.3069 |
2.4639 |
1.0792 |
1.0792 |
| C2 |
1.3069 |
|
1.1570 |
2.0632 |
2.0632 |
| O3 |
2.4639 |
1.1570 |
| 3.1377 |
3.1377 |
| H4 |
1.0792 |
2.0632 |
3.1377 |
| 1.8807 |
| H5 |
1.0792 |
2.0632 |
3.1377 |
1.8807 |
|
Maximum atom distance is 3.1377Å
between atoms O3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
180.000 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
119.387 |
|
C2 |
C1 |
H5 |
119.387 |
|
H4 |
C1 |
H5 |
121.226 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.