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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
PBEPBE/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.8594 |
|
0.0000 |
0.8594 |
0.0000 |
| C2 |
0.0000 |
0.7346 |
-0.3739 |
|
0.7346 |
-0.3739 |
0.0000 |
| C3 |
0.0000 |
-0.7346 |
-0.3739 |
|
-0.7346 |
-0.3739 |
0.0000 |
| H4 |
0.9263 |
1.2727 |
-0.5971 |
|
1.2727 |
-0.5971 |
0.9263 |
| H5 |
-0.9263 |
1.2727 |
-0.5971 |
|
1.2727 |
-0.5971 |
-0.9263 |
| H6 |
-0.9263 |
-1.2727 |
-0.5971 |
|
-1.2727 |
-0.5971 |
-0.9263 |
| H7 |
0.9263 |
-1.2727 |
-0.5971 |
|
-1.2727 |
-0.5971 |
0.9263 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
| O1 |
|
1.4355 |
1.4355 |
2.1445 |
2.1445 |
2.1445 |
2.1445 |
| C2 |
1.4355 |
|
1.4693 |
1.0942 |
1.0942 |
2.2220 |
2.2220 |
| C3 |
1.4355 |
1.4693 |
| 2.2220 |
2.2220 |
1.0942 |
1.0942 |
| H4 |
2.1445 |
1.0942 |
2.2220 |
| 1.8525 |
3.1482 |
2.5454 |
| H5 |
2.1445 |
1.0942 |
2.2220 |
1.8525 |
| 2.5454 |
3.1482 |
| H6 |
2.1445 |
2.2220 |
1.0942 |
3.1482 |
2.5454 |
| 1.8525 |
| H7 |
2.1445 |
2.2220 |
1.0942 |
2.5454 |
3.1482 |
1.8525 |
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Maximum atom distance is 3.1482Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
59.218 |
|
O1 |
C3 |
C2 |
59.218 |
|
C2 |
O1 |
C3 |
61.564 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H4 |
115.271 |
|
O1 |
C2 |
H5 |
115.271 |
|
O1 |
C3 |
H6 |
115.271 |
|
O1 |
C3 |
H7 |
115.271 |
|
C2 |
C3 |
H6 |
119.455 |
|
C2 |
C3 |
H7 |
119.455 |
|
C3 |
C2 |
H4 |
119.455 |
|
C3 |
C2 |
H5 |
119.455 |
|
H4 |
C2 |
H5 |
115.669 |
|
H6 |
C3 |
H7 |
115.669 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.