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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH2O2 (Dioxirane)
1A1 C2V
1910171554
InChI=1S/CH2O2/c1-2-3-1/h1H2 INChIKey=ASQQEOXYFGEFKQ-UHFFFAOYSA-N
B3LYP/6-311G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.7308 |
|
0.7308 |
0.0000 |
0.0000 |
H2 |
0.9274 |
0.0000 |
1.3041 |
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1.3041 |
0.0000 |
0.9274 |
H3 |
-0.9274 |
0.0000 |
1.3041 |
|
1.3041 |
0.0000 |
-0.9274 |
O4 |
0.0000 |
0.7500 |
-0.4371 |
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-0.4371 |
0.7500 |
0.0000 |
O5 |
0.0000 |
-0.7500 |
-0.4371 |
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-0.4371 |
-0.7500 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
O4 |
O5 |
C1 |
|
1.0903 |
1.0903 |
1.3880 |
1.3880 |
H2 |
1.0903 |
| 1.8548 |
2.1105 |
2.1105 |
H3 |
1.0903 |
1.8548 |
| 2.1105 |
2.1105 |
O4 |
1.3880 |
2.1105 |
2.1105 |
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1.4999 |
O5 |
1.3880 |
2.1105 |
2.1105 |
1.4999 |
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Maximum atom distance is 2.1105Å
between atoms H2 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
O5 |
57.295 |
|
C1 |
O5 |
O4 |
57.295 |
O4 |
C1 |
O5 |
65.411 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
H3 |
116.553 |
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H2 |
C1 |
O4 |
116.261 |
H2 |
C1 |
O5 |
116.261 |
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H3 |
C1 |
O4 |
116.261 |
H3 |
C1 |
O5 |
116.261 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.