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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 C2H4O (Ethylene oxide)
1A1 C2V
1910171554
InChI=1S/C2H4O/c1-2-3-1/h1-2H2 INChIKey=IAYPIBMASNFSPL-UHFFFAOYSA-N
MP4=FULL/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 |
0.8576 |
|
0.0000 |
0.8576 |
0.0000 |
C2 |
0.0000 |
0.7311 |
-0.3741 |
|
0.7311 |
-0.3741 |
0.0000 |
C3 |
0.0000 |
-0.7311 |
-0.3741 |
|
-0.7311 |
-0.3741 |
0.0000 |
H4 |
0.9169 |
1.2589 |
-0.5929 |
|
1.2589 |
-0.5929 |
0.9169 |
H5 |
-0.9169 |
1.2589 |
-0.5929 |
|
1.2589 |
-0.5929 |
-0.9169 |
H6 |
-0.9169 |
-1.2589 |
-0.5929 |
|
-1.2589 |
-0.5929 |
-0.9169 |
H7 |
0.9169 |
-1.2589 |
-0.5929 |
|
-1.2589 |
-0.5929 |
0.9169 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
O1 |
|
1.4324 |
1.4324 |
2.1282 |
2.1282 |
2.1282 |
2.1282 |
C2 |
1.4324 |
|
1.4622 |
1.0804 |
1.0804 |
2.2020 |
2.2020 |
C3 |
1.4324 |
1.4622 |
| 2.2020 |
2.2020 |
1.0804 |
1.0804 |
H4 |
2.1282 |
1.0804 |
2.2020 |
| 1.8338 |
3.1148 |
2.5178 |
H5 |
2.1282 |
1.0804 |
2.2020 |
1.8338 |
| 2.5178 |
3.1148 |
H6 |
2.1282 |
2.2020 |
1.0804 |
3.1148 |
2.5178 |
| 1.8338 |
H7 |
2.1282 |
2.2020 |
1.0804 |
2.5178 |
3.1148 |
1.8338 |
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Maximum atom distance is 3.1148Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
C3 |
59.309 |
|
O1 |
C3 |
C2 |
59.309 |
C2 |
O1 |
C3 |
61.382 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
H4 |
115.054 |
|
O1 |
C2 |
H5 |
115.054 |
O1 |
C3 |
H6 |
115.054 |
|
O1 |
C3 |
H7 |
115.054 |
C2 |
C3 |
H6 |
119.246 |
|
C2 |
C3 |
H7 |
119.246 |
C3 |
C2 |
H4 |
119.246 |
|
C3 |
C2 |
H5 |
119.246 |
H4 |
C2 |
H5 |
116.144 |
|
H6 |
C3 |
H7 |
116.144 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.