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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
QCISD/6-31G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3990 |
0.6548 |
0.0000 |
|
0.7142 |
0.2792 |
0.0000 |
| C2 |
-0.3990 |
-0.6548 |
0.0000 |
|
-0.7142 |
-0.2792 |
0.0000 |
| N3 |
-0.3990 |
1.8834 |
0.0000 |
|
1.7854 |
-0.7201 |
0.0000 |
| N4 |
0.3990 |
-1.8834 |
0.0000 |
|
-1.7854 |
0.7201 |
0.0000 |
| H5 |
1.0118 |
-1.8841 |
0.8097 |
|
-1.6797 |
1.3237 |
0.8097 |
| H6 |
1.0118 |
-1.8841 |
-0.8097 |
|
-1.6797 |
1.3237 |
-0.8097 |
| H7 |
-1.0118 |
1.8841 |
0.8097 |
|
1.6797 |
-1.3237 |
0.8097 |
| H8 |
-1.0118 |
1.8841 |
-0.8097 |
|
1.6797 |
-1.3237 |
-0.8097 |
| H9 |
-1.0535 |
-0.6766 |
-0.8768 |
|
-0.8493 |
-0.9200 |
-0.8768 |
| H10 |
-1.0535 |
-0.6766 |
0.8768 |
|
-0.8493 |
-0.9200 |
0.8768 |
| H11 |
1.0535 |
0.6766 |
-0.8768 |
|
0.8493 |
0.9200 |
-0.8768 |
| H12 |
1.0535 |
0.6766 |
0.8768 |
|
0.8493 |
0.9200 |
0.8768 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5336 |
1.4650 |
2.5382 |
2.7344 |
2.7344 |
2.0389 |
2.0389 |
2.1566 |
2.1566 |
1.0944 |
1.0944 |
| C2 |
1.5336 |
| 2.5382 |
1.4650 |
2.0389 |
2.0389 |
2.7344 |
2.7344 |
1.0944 |
1.0944 |
2.1566 |
2.1566 |
| N3 |
1.4650 |
2.5382 |
| 3.8504 |
4.1036 |
4.1036 |
1.0155 |
1.0155 |
2.7840 |
2.7840 |
2.0821 |
2.0821 |
| N4 |
2.5382 |
1.4650 |
3.8504 |
|
1.0155 |
1.0155 |
4.1036 |
4.1036 |
2.0821 |
2.0821 |
2.7840 |
2.7840 |
| H5 |
2.7344 |
2.0389 |
4.1036 |
1.0155 |
| 1.6194 |
4.2771 |
4.5735 |
2.9271 |
2.3934 |
3.0664 |
2.5618 |
| H6 |
2.7344 |
2.0389 |
4.1036 |
1.0155 |
1.6194 |
| 4.5735 |
4.2771 |
2.3934 |
2.9271 |
2.5618 |
3.0664 |
| H7 |
2.0389 |
2.7344 |
1.0155 |
4.1036 |
4.2771 |
4.5735 |
| 1.6194 |
3.0664 |
2.5618 |
2.9271 |
2.3934 |
| H8 |
2.0389 |
2.7344 |
1.0155 |
4.1036 |
4.5735 |
4.2771 |
1.6194 |
| 2.5618 |
3.0664 |
2.3934 |
2.9271 |
| H9 |
2.1566 |
1.0944 |
2.7840 |
2.0821 |
2.9271 |
2.3934 |
3.0664 |
2.5618 |
| 1.7536 |
2.5041 |
3.0570 |
| H10 |
2.1566 |
1.0944 |
2.7840 |
2.0821 |
2.3934 |
2.9271 |
2.5618 |
3.0664 |
1.7536 |
| 3.0570 |
2.5041 |
| H11 |
1.0944 |
2.1566 |
2.0821 |
2.7840 |
3.0664 |
2.5618 |
2.9271 |
2.3934 |
2.5041 |
3.0570 |
| 1.7536 |
| H12 |
1.0944 |
2.1566 |
2.0821 |
2.7840 |
2.5618 |
3.0664 |
2.3934 |
2.9271 |
3.0570 |
2.5041 |
1.7536 |
|
Maximum atom distance is 4.5735Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
115.639 |
|
C2 |
C1 |
N3 |
115.639 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.160 |
|
C1 |
C2 |
H10 |
109.160 |
|
C1 |
N3 |
H7 |
109.226 |
|
C1 |
N3 |
H8 |
109.226 |
|
C2 |
C1 |
H11 |
109.160 |
|
C2 |
C1 |
H12 |
109.160 |
|
C2 |
N4 |
H5 |
109.226 |
|
C2 |
N4 |
H6 |
109.226 |
|
N3 |
C1 |
H11 |
108.005 |
|
N3 |
C1 |
H12 |
108.005 |
|
N4 |
C2 |
H9 |
108.005 |
|
N4 |
C2 |
H10 |
108.005 |
|
H5 |
N4 |
H6 |
105.760 |
|
H7 |
N3 |
H8 |
105.760 |
|
H9 |
C2 |
H10 |
106.487 |
|
H11 |
C1 |
H12 |
106.487 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.