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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
B2PLYP=FULLultrafine/daug-cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.9040 |
|
0.9040 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.6390 |
-0.4688 |
|
-0.4688 |
0.6390 |
0.0000 |
| C3 |
0.0000 |
-0.6390 |
-0.4688 |
|
-0.4688 |
-0.6390 |
0.0000 |
| H4 |
0.0000 |
1.6619 |
-0.8034 |
|
-0.8034 |
1.6619 |
0.0000 |
| H5 |
0.0000 |
-1.6619 |
-0.8034 |
|
-0.8034 |
-1.6619 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
H4 |
H5 |
| O1 |
|
1.5142 |
1.5142 |
2.3826 |
2.3826 |
| C2 |
1.5142 |
|
1.2780 |
1.0763 |
2.3251 |
| C3 |
1.5142 |
1.2780 |
| 2.3251 |
1.0763 |
| H4 |
2.3826 |
1.0763 |
2.3251 |
| 3.3239 |
| H5 |
2.3826 |
2.3251 |
1.0763 |
3.3239 |
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Maximum atom distance is 3.3239Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
65.039 |
|
O1 |
C3 |
C2 |
65.039 |
|
C2 |
O1 |
C3 |
49.922 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H4 |
133.074 |
|
O1 |
C3 |
H5 |
133.074 |
|
C2 |
C3 |
H5 |
161.887 |
|
C3 |
C2 |
H4 |
161.887 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.