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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 C2H2O (Oxirene)
1A1 C2V
1910171554
InChI=1S/C2H2O/c1-2-3-1/h1-2H INChIKey=BJEYNNFDAPPGST-UHFFFAOYSA-N
PBE1PBE/6-31G(2df,p)
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.0000 |
0.8844 |
|
0.8844 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.6312 |
-0.4582 |
|
-0.4582 |
0.6312 |
0.0000 |
C3 |
0.0000 |
-0.6312 |
-0.4582 |
|
-0.4582 |
-0.6312 |
0.0000 |
H4 |
0.0000 |
1.6507 |
-0.7886 |
|
-0.7886 |
1.6507 |
0.0000 |
H5 |
0.0000 |
-1.6507 |
-0.7886 |
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-0.7886 |
-1.6507 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
H4 |
H5 |
O1 |
|
1.4836 |
1.4836 |
2.3503 |
2.3503 |
C2 |
1.4836 |
|
1.2624 |
1.0717 |
2.3057 |
C3 |
1.4836 |
1.2624 |
| 2.3057 |
1.0717 |
H4 |
2.3503 |
1.0717 |
2.3057 |
| 3.3015 |
H5 |
2.3503 |
2.3057 |
1.0717 |
3.3015 |
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Maximum atom distance is 3.3015Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
C3 |
64.820 |
|
O1 |
C3 |
C2 |
64.820 |
C2 |
O1 |
C3 |
50.360 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
H4 |
133.137 |
|
O1 |
C3 |
H5 |
133.137 |
C2 |
C3 |
H5 |
162.043 |
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C3 |
C2 |
H4 |
162.043 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.