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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 CH2O2 (Dioxirane)
1A1 C2V
1910171554
InChI=1S/CH2O2/c1-2-3-1/h1H2 INChIKey=ASQQEOXYFGEFKQ-UHFFFAOYSA-N
MP2/6-31G(2df,p)
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.7272 |
|
0.7272 |
0.0000 |
0.0000 |
H2 |
0.9248 |
0.0000 |
1.3026 |
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1.3026 |
0.9248 |
0.0000 |
H3 |
-0.9248 |
0.0000 |
1.3026 |
|
1.3026 |
-0.9248 |
0.0000 |
O4 |
0.0000 |
0.7430 |
-0.4355 |
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-0.4355 |
0.0000 |
0.7430 |
O5 |
0.0000 |
-0.7430 |
-0.4355 |
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-0.4355 |
0.0000 |
-0.7430 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
O4 |
O5 |
C1 |
|
1.0892 |
1.0892 |
1.3798 |
1.3798 |
H2 |
1.0892 |
| 1.8496 |
2.1044 |
2.1044 |
H3 |
1.0892 |
1.8496 |
| 2.1044 |
2.1044 |
O4 |
1.3798 |
2.1044 |
2.1044 |
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1.4859 |
O5 |
1.3798 |
2.1044 |
2.1044 |
1.4859 |
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Maximum atom distance is 2.1044Å
between atoms H2 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
O5 |
57.422 |
|
C1 |
O5 |
O4 |
57.422 |
O4 |
C1 |
O5 |
65.156 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
H3 |
116.225 |
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H2 |
C1 |
O4 |
116.432 |
H2 |
C1 |
O5 |
116.432 |
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H3 |
C1 |
O4 |
116.432 |
H3 |
C1 |
O5 |
116.432 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.