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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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Geometry for C2H2O (Oxirene)
1A1 C2V
1910171554
InChI=1S/C2H2O/c1-2-3-1/h1-2H INChIKey=BJEYNNFDAPPGST-UHFFFAOYSA-N
B3LYP/aug-cc-pVTZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.0000 |
0.8950 |
|
0.8950 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.6298 |
-0.4638 |
|
-0.4638 |
0.6298 |
0.0000 |
C3 |
0.0000 |
-0.6298 |
-0.4638 |
|
-0.4638 |
-0.6298 |
0.0000 |
H4 |
0.0000 |
1.6451 |
-0.7973 |
|
-0.7973 |
1.6451 |
0.0000 |
H5 |
0.0000 |
-1.6451 |
-0.7973 |
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-0.7973 |
-1.6451 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
H4 |
H5 |
O1 |
|
1.4977 |
1.4977 |
2.3601 |
2.3601 |
C2 |
1.4977 |
|
1.2595 |
1.0687 |
2.2992 |
C3 |
1.4977 |
1.2595 |
| 2.2992 |
1.0687 |
H4 |
2.3601 |
1.0687 |
2.2992 |
| 3.2901 |
H5 |
2.3601 |
2.2992 |
1.0687 |
3.2901 |
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Maximum atom distance is 3.2901Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
C3 |
65.134 |
|
O1 |
C3 |
C2 |
65.134 |
C2 |
O1 |
C3 |
49.732 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
H4 |
133.051 |
|
O1 |
C3 |
H5 |
133.051 |
C2 |
C3 |
H5 |
161.815 |
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C3 |
C2 |
H4 |
161.815 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.