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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 CH2CO (Ketene)
1A1 C2V
1910171554
InChI=1S/C2H2O/c1-2-3/h1H2 INChIKey=CCGKOQOJPYTBIH-UHFFFAOYSA-N
wB97X-D/cc-pVDZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-1.2126 |
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-1.2126 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
0.1040 |
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0.1040 |
0.0000 |
0.0000 |
O3 |
0.0000 |
0.0000 |
1.2672 |
|
1.2672 |
0.0000 |
0.0000 |
H4 |
0.0000 |
0.9503 |
-1.7429 |
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-1.7429 |
0.9503 |
0.0000 |
H5 |
0.0000 |
-0.9503 |
-1.7429 |
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-1.7429 |
-0.9503 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
C1 |
|
1.3166 |
2.4798 |
1.0882 |
1.0882 |
C2 |
1.3166 |
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1.1632 |
2.0770 |
2.0770 |
O3 |
2.4798 |
1.1632 |
| 3.1566 |
3.1566 |
H4 |
1.0882 |
2.0770 |
3.1566 |
| 1.9005 |
H5 |
1.0882 |
2.0770 |
3.1566 |
1.9005 |
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Maximum atom distance is 3.1566Å
between atoms O3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
180.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H4 |
119.165 |
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C2 |
C1 |
H5 |
119.165 |
H4 |
C1 |
H5 |
121.671 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.