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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 H2NCHCHNH2 (diaminoethylene)
1A C2
1910171554
InChI=1S/C2H6N2/c3-1-2-4/h1-2H,3-4H2/b2-1+ INChIKey=
B3LYPultrafine/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3111 |
0.5910 |
0.0338 |
|
0.5466 |
0.3837 |
0.0338 |
| C2 |
-0.3111 |
-0.5910 |
0.0338 |
|
-0.5466 |
-0.3837 |
0.0338 |
| N3 |
-0.3111 |
1.8529 |
-0.1108 |
|
1.8775 |
-0.0731 |
-0.1108 |
| N4 |
0.3111 |
-1.8529 |
-0.1108 |
|
-1.8775 |
0.0731 |
-0.1108 |
| H5 |
1.3989 |
0.6373 |
0.0373 |
|
0.4543 |
1.4686 |
0.0373 |
| H6 |
-1.3989 |
-0.6373 |
0.0373 |
|
-0.4543 |
-1.4686 |
0.0373 |
| H7 |
-1.3207 |
1.7894 |
-0.0407 |
|
1.9428 |
-1.0825 |
-0.0407 |
| H8 |
1.3207 |
-1.7894 |
-0.0407 |
|
-1.9428 |
1.0825 |
-0.0407 |
| H9 |
0.0168 |
2.5236 |
0.5760 |
|
2.5010 |
0.3375 |
0.5760 |
| H10 |
-0.0168 |
-2.5236 |
0.5760 |
|
-2.5010 |
-0.3375 |
0.5760 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3357 |
1.4145 |
2.4482 |
1.0888 |
2.1055 |
2.0261 |
2.5867 |
2.0287 |
3.1783 |
| C2 |
1.3357 |
| 2.4482 |
1.4145 |
2.1055 |
1.0888 |
2.5867 |
2.0261 |
3.1783 |
2.0287 |
| N3 |
1.4145 |
2.4482 |
| 3.7578 |
2.1033 |
2.7215 |
1.0140 |
3.9919 |
1.0144 |
4.4398 |
| N4 |
2.4482 |
1.4145 |
3.7578 |
| 2.7215 |
2.1033 |
3.9919 |
1.0140 |
4.4398 |
1.0144 |
| H5 |
1.0888 |
2.1055 |
2.1033 |
2.7215 |
| 3.0745 |
2.9546 |
2.4293 |
2.3996 |
3.5051 |
| H6 |
2.1055 |
1.0888 |
2.7215 |
2.1033 |
3.0745 |
| 2.4293 |
2.9546 |
3.5051 |
2.3996 |
| H7 |
2.0261 |
2.5867 |
1.0140 |
3.9919 |
2.9546 |
2.4293 |
| 4.4481 |
1.6457 |
4.5478 |
| H8 |
2.5867 |
2.0261 |
3.9919 |
1.0140 |
2.4293 |
2.9546 |
4.4481 |
| 4.5478 |
1.6457 |
| H9 |
2.0287 |
3.1783 |
1.0144 |
4.4398 |
2.3996 |
3.5051 |
1.6457 |
4.5478 |
| 5.0473 |
| H10 |
3.1783 |
2.0287 |
4.4398 |
1.0144 |
3.5051 |
2.3996 |
4.5478 |
1.6457 |
5.0473 |
|
Maximum atom distance is 5.0473Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.768 |
|
C2 |
C1 |
N3 |
125.768 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.209 |
|
C1 |
N3 |
H7 |
112.029 |
|
C1 |
N3 |
H9 |
112.233 |
|
C2 |
C1 |
H5 |
120.209 |
|
C2 |
N4 |
H8 |
112.029 |
|
C2 |
N4 |
H10 |
112.233 |
|
N3 |
C1 |
H5 |
113.694 |
|
N4 |
C2 |
H6 |
113.694 |
|
H7 |
N3 |
H9 |
108.452 |
|
H8 |
N4 |
H10 |
108.452 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.