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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 C2H8N2 (Ethylenediamine)
1Ag C2H
1910171554
InChI=1S/C2H8N2/c3-1-2-4/h1-4H2 INChIKey=PIICEJLVQHRZGT-UHFFFAOYSA-N
mPW1PW91/aug-cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3964 |
0.6553 |
0.0000 |
|
0.7123 |
0.2815 |
0.0000 |
| C2 |
-0.3964 |
-0.6553 |
0.0000 |
|
-0.7123 |
-0.2815 |
0.0000 |
| N3 |
-0.3964 |
1.8770 |
0.0000 |
|
1.7846 |
-0.7041 |
0.0000 |
| N4 |
0.3964 |
-1.8770 |
0.0000 |
|
-1.7846 |
0.7041 |
0.0000 |
| H5 |
1.0035 |
-1.9108 |
0.8137 |
|
-1.7166 |
1.3083 |
0.8137 |
| H6 |
1.0035 |
-1.9108 |
-0.8137 |
|
-1.7166 |
1.3083 |
-0.8137 |
| H7 |
-1.0035 |
1.9108 |
0.8137 |
|
1.7166 |
-1.3083 |
0.8137 |
| H8 |
-1.0035 |
1.9108 |
-0.8137 |
|
1.7166 |
-1.3083 |
-0.8137 |
| H9 |
-1.0576 |
-0.6775 |
-0.8798 |
|
-0.8444 |
-0.9297 |
-0.8798 |
| H10 |
-1.0576 |
-0.6775 |
0.8798 |
|
-0.8444 |
-0.9297 |
0.8798 |
| H11 |
1.0576 |
0.6775 |
-0.8798 |
|
0.8444 |
0.9297 |
-0.8798 |
| H12 |
1.0576 |
0.6775 |
0.8798 |
|
0.8444 |
0.9297 |
0.8798 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5318 |
1.4564 |
2.5324 |
2.7597 |
2.7597 |
2.0489 |
2.0489 |
2.1597 |
2.1597 |
1.1007 |
1.1007 |
| C2 |
1.5318 |
| 2.5324 |
1.4564 |
2.0489 |
2.0489 |
2.7597 |
2.7597 |
1.1007 |
1.1007 |
2.1597 |
2.1597 |
| N3 |
1.4564 |
2.5324 |
| 3.8369 |
4.1194 |
4.1194 |
1.0158 |
1.0158 |
2.7815 |
2.7815 |
2.0801 |
2.0801 |
| N4 |
2.5324 |
1.4564 |
3.8369 |
|
1.0158 |
1.0158 |
4.1194 |
4.1194 |
2.0801 |
2.0801 |
2.7815 |
2.7815 |
| H5 |
2.7597 |
2.0489 |
4.1194 |
1.0158 |
| 1.6273 |
4.3167 |
4.6132 |
2.9389 |
2.4029 |
3.0935 |
2.5897 |
| H6 |
2.7597 |
2.0489 |
4.1194 |
1.0158 |
1.6273 |
| 4.6132 |
4.3167 |
2.4029 |
2.9389 |
2.5897 |
3.0935 |
| H7 |
2.0489 |
2.7597 |
1.0158 |
4.1194 |
4.3167 |
4.6132 |
| 1.6273 |
3.0935 |
2.5897 |
2.9389 |
2.4029 |
| H8 |
2.0489 |
2.7597 |
1.0158 |
4.1194 |
4.6132 |
4.3167 |
1.6273 |
| 2.5897 |
3.0935 |
2.4029 |
2.9389 |
| H9 |
2.1597 |
1.1007 |
2.7815 |
2.0801 |
2.9389 |
2.4029 |
3.0935 |
2.5897 |
| 1.7595 |
2.5119 |
3.0669 |
| H10 |
2.1597 |
1.1007 |
2.7815 |
2.0801 |
2.4029 |
2.9389 |
2.5897 |
3.0935 |
1.7595 |
| 3.0669 |
2.5119 |
| H11 |
1.1007 |
2.1597 |
2.0801 |
2.7815 |
3.0935 |
2.5897 |
2.9389 |
2.4029 |
2.5119 |
3.0669 |
| 1.7595 |
| H12 |
1.1007 |
2.1597 |
2.0801 |
2.7815 |
2.5897 |
3.0935 |
2.4029 |
2.9389 |
3.0669 |
2.5119 |
1.7595 |
|
Maximum atom distance is 4.6132Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
115.847 |
|
C2 |
C1 |
N3 |
115.847 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.153 |
|
C1 |
C2 |
H10 |
109.153 |
|
C1 |
N3 |
H7 |
110.690 |
|
C1 |
N3 |
H8 |
110.690 |
|
C2 |
C1 |
H11 |
109.153 |
|
C2 |
C1 |
H12 |
109.153 |
|
C2 |
N4 |
H5 |
110.690 |
|
C2 |
N4 |
H6 |
110.690 |
|
N3 |
C1 |
H11 |
108.066 |
|
N3 |
C1 |
H12 |
108.066 |
|
N4 |
C2 |
H9 |
108.066 |
|
N4 |
C2 |
H10 |
108.066 |
|
H5 |
N4 |
H6 |
106.458 |
|
H7 |
N3 |
H8 |
106.458 |
|
H9 |
C2 |
H10 |
106.118 |
|
H11 |
C1 |
H12 |
106.118 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.