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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 C2H4O (Ethylene oxide)
1A1 C2V
1910171554
InChI=1S/C2H4O/c1-2-3-1/h1-2H2 INChIKey=IAYPIBMASNFSPL-UHFFFAOYSA-N
B3LYP/CEP-121G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.0000 |
0.8637 |
|
0.0000 |
0.8637 |
0.0000 |
C2 |
0.0000 |
0.7412 |
-0.3777 |
|
0.7412 |
-0.3777 |
0.0000 |
C3 |
0.0000 |
-0.7412 |
-0.3777 |
|
-0.7412 |
-0.3777 |
0.0000 |
H4 |
0.9242 |
1.2813 |
-0.5945 |
|
1.2813 |
-0.5945 |
0.9242 |
H5 |
-0.9242 |
1.2813 |
-0.5945 |
|
1.2813 |
-0.5945 |
-0.9242 |
H6 |
-0.9242 |
-1.2813 |
-0.5945 |
|
-1.2813 |
-0.5945 |
-0.9242 |
H7 |
0.9242 |
-1.2813 |
-0.5945 |
|
-1.2813 |
-0.5945 |
0.9242 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
O1 |
|
1.4458 |
1.4458 |
2.1499 |
2.1499 |
2.1499 |
2.1499 |
C2 |
1.4458 |
|
1.4824 |
1.0921 |
1.0921 |
2.2342 |
2.2342 |
C3 |
1.4458 |
1.4824 |
| 2.2342 |
2.2342 |
1.0921 |
1.0921 |
H4 |
2.1499 |
1.0921 |
2.2342 |
| 1.8484 |
3.1596 |
2.5626 |
H5 |
2.1499 |
1.0921 |
2.2342 |
1.8484 |
| 2.5626 |
3.1596 |
H6 |
2.1499 |
2.2342 |
1.0921 |
3.1596 |
2.5626 |
| 1.8484 |
H7 |
2.1499 |
2.2342 |
1.0921 |
2.5626 |
3.1596 |
1.8484 |
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Maximum atom distance is 3.1596Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
C3 |
59.159 |
|
O1 |
C3 |
C2 |
59.159 |
C2 |
O1 |
C3 |
61.681 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
H4 |
115.084 |
|
O1 |
C2 |
H5 |
115.084 |
O1 |
C3 |
H6 |
115.084 |
|
O1 |
C3 |
H7 |
115.084 |
C2 |
C3 |
H6 |
119.637 |
|
C2 |
C3 |
H7 |
119.637 |
C3 |
C2 |
H4 |
119.637 |
|
C3 |
C2 |
H5 |
119.637 |
H4 |
C2 |
H5 |
115.603 |
|
H6 |
C3 |
H7 |
115.603 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.