|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C2H4O (Ethylene oxide)
1A1 C2V
1910171554
InChI=1S/C2H4O/c1-2-3-1/h1-2H2 INChIKey=IAYPIBMASNFSPL-UHFFFAOYSA-N
B3LYP/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 |
0.8555 |
|
0.8555 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.7355 |
-0.3710 |
|
-0.3710 |
0.0000 |
0.7355 |
C3 |
0.0000 |
-0.7355 |
-0.3710 |
|
-0.3710 |
0.0000 |
-0.7355 |
H4 |
0.9274 |
1.2761 |
-0.5981 |
|
-0.5981 |
0.9274 |
1.2761 |
H5 |
-0.9274 |
1.2761 |
-0.5981 |
|
-0.5981 |
-0.9274 |
1.2761 |
H6 |
-0.9274 |
-1.2761 |
-0.5981 |
|
-0.5981 |
-0.9274 |
-1.2761 |
H7 |
0.9274 |
-1.2761 |
-0.5981 |
|
-0.5981 |
0.9274 |
-1.2761 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
O1 |
|
1.4301 |
1.4301 |
2.1451 |
2.1451 |
2.1451 |
2.1451 |
C2 |
1.4301 |
|
1.4710 |
1.0972 |
1.0972 |
2.2267 |
2.2267 |
C3 |
1.4301 |
1.4710 |
| 2.2267 |
2.2267 |
1.0972 |
1.0972 |
H4 |
2.1451 |
1.0972 |
2.2267 |
| 1.8547 |
3.1550 |
2.5522 |
H5 |
2.1451 |
1.0972 |
2.2267 |
1.8547 |
| 2.5522 |
3.1550 |
H6 |
2.1451 |
2.2267 |
1.0972 |
3.1550 |
2.5522 |
| 1.8547 |
H7 |
2.1451 |
2.2267 |
1.0972 |
2.5522 |
3.1550 |
1.8547 |
|
Maximum atom distance is 3.1550Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
C3 |
59.050 |
|
O1 |
C3 |
C2 |
59.050 |
C2 |
O1 |
C3 |
61.900 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
H4 |
115.528 |
|
O1 |
C2 |
H5 |
115.528 |
O1 |
C3 |
H6 |
115.528 |
|
O1 |
C3 |
H7 |
115.528 |
C2 |
C3 |
H6 |
119.518 |
|
C2 |
C3 |
H7 |
119.518 |
C3 |
C2 |
H4 |
119.518 |
|
C3 |
C2 |
H5 |
119.518 |
H4 |
C2 |
H5 |
115.389 |
|
H6 |
C3 |
H7 |
115.389 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.