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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
BLYP/6-31G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7380 |
|
0.7380 |
0.0000 |
0.0000 |
| H2 |
0.9328 |
0.0000 |
1.3242 |
|
1.3242 |
0.9328 |
0.0000 |
| H3 |
-0.9328 |
0.0000 |
1.3242 |
|
1.3242 |
-0.9328 |
0.0000 |
| O4 |
0.0000 |
0.7709 |
-0.4423 |
|
-0.4423 |
0.0000 |
0.7709 |
| O5 |
0.0000 |
-0.7709 |
-0.4423 |
|
-0.4423 |
0.0000 |
-0.7709 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
O4 |
O5 |
| C1 |
|
1.1017 |
1.1017 |
1.4098 |
1.4098 |
| H2 |
1.1017 |
| 1.8656 |
2.1413 |
2.1413 |
| H3 |
1.1017 |
1.8656 |
| 2.1413 |
2.1413 |
| O4 |
1.4098 |
2.1413 |
2.1413 |
|
1.5418 |
| O5 |
1.4098 |
2.1413 |
2.1413 |
1.5418 |
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Maximum atom distance is 2.1413Å
between atoms H2 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
O5 |
56.851 |
|
C1 |
O5 |
O4 |
56.851 |
|
O4 |
C1 |
O5 |
66.299 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
115.710 |
|
H2 |
C1 |
O4 |
116.453 |
|
H2 |
C1 |
O5 |
116.453 |
|
H3 |
C1 |
O4 |
116.453 |
|
H3 |
C1 |
O5 |
116.453 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.