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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
mPW1PW91/3-21G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7691 |
|
0.7691 |
0.0000 |
0.0000 |
| H2 |
0.9255 |
0.0000 |
1.3339 |
|
1.3339 |
0.9255 |
0.0000 |
| H3 |
-0.9255 |
0.0000 |
1.3339 |
|
1.3339 |
-0.9255 |
0.0000 |
| O4 |
0.0000 |
0.7794 |
-0.4551 |
|
-0.4551 |
0.0000 |
0.7794 |
| O5 |
0.0000 |
-0.7794 |
-0.4551 |
|
-0.4551 |
0.0000 |
-0.7794 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
O4 |
O5 |
| C1 |
|
1.0842 |
1.0842 |
1.4512 |
1.4512 |
| H2 |
1.0842 |
| 1.8510 |
2.1598 |
2.1598 |
| H3 |
1.0842 |
1.8510 |
| 2.1598 |
2.1598 |
| O4 |
1.4512 |
2.1598 |
2.1598 |
|
1.5587 |
| O5 |
1.4512 |
2.1598 |
2.1598 |
1.5587 |
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Maximum atom distance is 2.1598Å
between atoms H2 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
O5 |
57.517 |
|
C1 |
O5 |
O4 |
57.517 |
|
O4 |
C1 |
O5 |
64.965 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
117.211 |
|
H2 |
C1 |
O4 |
116.068 |
|
H2 |
C1 |
O5 |
116.068 |
|
H3 |
C1 |
O4 |
116.068 |
|
H3 |
C1 |
O5 |
116.068 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.