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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
B3LYP/6-311+G(3df,2p)
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-1.2053 |
|
-1.2053 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
0.1027 |
|
0.1027 |
0.0000 |
0.0000 |
O3 |
0.0000 |
0.0000 |
1.2615 |
|
1.2615 |
0.0000 |
0.0000 |
H4 |
0.0000 |
0.9370 |
-1.7385 |
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-1.7385 |
0.9370 |
0.0000 |
H5 |
0.0000 |
-0.9370 |
-1.7385 |
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-1.7385 |
-0.9370 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
C1 |
|
1.3080 |
2.4668 |
1.0781 |
1.0781 |
C2 |
1.3080 |
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1.1588 |
2.0659 |
2.0659 |
O3 |
2.4668 |
1.1588 |
| 3.1429 |
3.1429 |
H4 |
1.0781 |
2.0659 |
3.1429 |
| 1.8740 |
H5 |
1.0781 |
2.0659 |
3.1429 |
1.8740 |
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Maximum atom distance is 3.1429Å
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 |
119.641 |
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C2 |
C1 |
H5 |
119.641 |
H4 |
C1 |
H5 |
120.717 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.