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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
G3B3
This model chemistry uses a geometry from
B3LYP/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3974 |
0.6604 |
0.0000 |
|
0.7186 |
0.2786 |
0.0000 |
| C2 |
-0.3974 |
-0.6604 |
0.0000 |
|
-0.7186 |
-0.2786 |
0.0000 |
| N3 |
-0.3974 |
1.8915 |
0.0000 |
|
1.7958 |
-0.7149 |
0.0000 |
| N4 |
0.3974 |
-1.8915 |
0.0000 |
|
-1.7958 |
0.7149 |
0.0000 |
| H5 |
1.0126 |
-1.9017 |
0.8133 |
|
-1.7006 |
1.3228 |
0.8133 |
| H6 |
1.0126 |
-1.9017 |
-0.8133 |
|
-1.7006 |
1.3228 |
-0.8133 |
| H7 |
-1.0126 |
1.9017 |
0.8133 |
|
1.7006 |
-1.3228 |
0.8133 |
| H8 |
-1.0126 |
1.9017 |
-0.8133 |
|
1.7006 |
-1.3228 |
-0.8133 |
| H9 |
-1.0570 |
-0.6843 |
-0.8790 |
|
-0.8550 |
-0.9245 |
-0.8790 |
| H10 |
-1.0570 |
-0.6843 |
0.8790 |
|
-0.8550 |
-0.9245 |
0.8790 |
| H11 |
1.0570 |
0.6843 |
-0.8790 |
|
0.8550 |
0.9245 |
-0.8790 |
| H12 |
1.0570 |
0.6843 |
0.8790 |
|
0.8550 |
0.9245 |
0.8790 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5414 |
1.4654 |
2.5519 |
2.7576 |
2.7576 |
2.0470 |
2.0470 |
2.1671 |
2.1671 |
1.0992 |
1.0992 |
| C2 |
1.5414 |
| 2.5519 |
1.4654 |
2.0470 |
2.0470 |
2.7576 |
2.7576 |
1.0992 |
1.0992 |
2.1671 |
2.1671 |
| N3 |
1.4654 |
2.5519 |
| 3.8657 |
4.1277 |
4.1277 |
1.0199 |
1.0199 |
2.8005 |
2.8005 |
2.0845 |
2.0845 |
| N4 |
2.5519 |
1.4654 |
3.8657 |
|
1.0199 |
1.0199 |
4.1277 |
4.1277 |
2.0845 |
2.0845 |
2.8005 |
2.8005 |
| H5 |
2.7576 |
2.0470 |
4.1277 |
1.0199 |
| 1.6267 |
4.3090 |
4.6058 |
2.9376 |
2.4020 |
3.0909 |
2.5873 |
| H6 |
2.7576 |
2.0470 |
4.1277 |
1.0199 |
1.6267 |
| 4.6058 |
4.3090 |
2.4020 |
2.9376 |
2.5873 |
3.0909 |
| H7 |
2.0470 |
2.7576 |
1.0199 |
4.1277 |
4.3090 |
4.6058 |
| 1.6267 |
3.0909 |
2.5873 |
2.9376 |
2.4020 |
| H8 |
2.0470 |
2.7576 |
1.0199 |
4.1277 |
4.6058 |
4.3090 |
1.6267 |
| 2.5873 |
3.0909 |
2.4020 |
2.9376 |
| H9 |
2.1671 |
1.0992 |
2.8005 |
2.0845 |
2.9376 |
2.4020 |
3.0909 |
2.5873 |
| 1.7579 |
2.5185 |
3.0713 |
| H10 |
2.1671 |
1.0992 |
2.8005 |
2.0845 |
2.4020 |
2.9376 |
2.5873 |
3.0909 |
1.7579 |
| 3.0713 |
2.5185 |
| H11 |
1.0992 |
2.1671 |
2.0845 |
2.8005 |
3.0909 |
2.5873 |
2.9376 |
2.4020 |
2.5185 |
3.0713 |
| 1.7579 |
| H12 |
1.0992 |
2.1671 |
2.0845 |
2.8005 |
2.5873 |
3.0909 |
2.4020 |
2.9376 |
3.0713 |
2.5185 |
1.7579 |
|
Maximum atom distance is 4.6058Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
116.144 |
|
C2 |
C1 |
N3 |
116.144 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.109 |
|
C1 |
C2 |
H10 |
109.109 |
|
C1 |
N3 |
H7 |
109.626 |
|
C1 |
N3 |
H8 |
109.626 |
|
C2 |
C1 |
H11 |
109.109 |
|
C2 |
C1 |
H12 |
109.109 |
|
C2 |
N4 |
H5 |
109.626 |
|
C2 |
N4 |
H6 |
109.626 |
|
N3 |
C1 |
H11 |
107.928 |
|
N3 |
C1 |
H12 |
107.928 |
|
N4 |
C2 |
H9 |
107.928 |
|
N4 |
C2 |
H10 |
107.928 |
|
H5 |
N4 |
H6 |
105.766 |
|
H7 |
N3 |
H8 |
105.766 |
|
H9 |
C2 |
H10 |
106.167 |
|
H11 |
C1 |
H12 |
106.167 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.