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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
M06-2X/STO-3G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.0000 |
0.9138 |
|
0.9138 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.6427 |
-0.4623 |
|
-0.4623 |
0.6427 |
0.0000 |
C3 |
0.0000 |
-0.6427 |
-0.4623 |
|
-0.4623 |
-0.6427 |
0.0000 |
H4 |
0.0000 |
1.6466 |
-0.8813 |
|
-0.8813 |
1.6466 |
0.0000 |
H5 |
0.0000 |
-1.6466 |
-0.8813 |
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-0.8813 |
-1.6466 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
H4 |
H5 |
O1 |
|
1.5188 |
1.5188 |
2.4359 |
2.4359 |
C2 |
1.5188 |
|
1.2855 |
1.0878 |
2.3274 |
C3 |
1.5188 |
1.2855 |
| 2.3274 |
1.0878 |
H4 |
2.4359 |
1.0878 |
2.3274 |
| 3.2932 |
H5 |
2.4359 |
2.3274 |
1.0878 |
3.2932 |
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Maximum atom distance is 3.2932Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
C3 |
64.963 |
|
O1 |
C3 |
C2 |
64.963 |
C2 |
O1 |
C3 |
50.073 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
H4 |
137.692 |
|
O1 |
C3 |
H5 |
137.692 |
C2 |
C3 |
H5 |
157.345 |
|
C3 |
C2 |
H4 |
157.345 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.