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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 C2H4 (Ethylene)
1Ag D2H
1910171554
InChI=1S/C2H4/c1-2/h1-2H2 INChIKey=VGGSQFUCUMXWEO-UHFFFAOYSA-N
QCISD/6-31G
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.6769 |
|
0.6769 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.6769 |
|
-0.6769 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9272 |
1.2565 |
|
1.2565 |
0.9272 |
0.0000 |
| H4 |
0.0000 |
-0.9272 |
1.2565 |
|
1.2565 |
-0.9272 |
0.0000 |
| H5 |
0.0000 |
-0.9272 |
-1.2565 |
|
-1.2565 |
-0.9272 |
0.0000 |
| H6 |
0.0000 |
0.9272 |
-1.2565 |
|
-1.2565 |
0.9272 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3537 |
1.0935 |
1.0935 |
2.1442 |
2.1442 |
| C2 |
1.3537 |
| 2.1442 |
2.1442 |
1.0935 |
1.0935 |
| H3 |
1.0935 |
2.1442 |
| 1.8544 |
3.1231 |
2.5130 |
| H4 |
1.0935 |
2.1442 |
1.8544 |
| 2.5130 |
3.1231 |
| H5 |
2.1442 |
1.0935 |
3.1231 |
2.5130 |
| 1.8544 |
| H6 |
2.1442 |
1.0935 |
2.5130 |
3.1231 |
1.8544 |
|
Maximum atom distance is 3.1231Å
between atoms H3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
122.013 |
|
C1 |
C2 |
H6 |
122.013 |
|
C2 |
C1 |
H3 |
122.013 |
|
C2 |
C1 |
H4 |
122.013 |
|
H3 |
C1 |
H4 |
115.974 |
|
H5 |
C2 |
H6 |
115.974 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.