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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=
B97D3/aug-cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3135 |
0.5932 |
0.0430 |
|
0.5484 |
0.3866 |
0.0430 |
| C2 |
-0.3135 |
-0.5932 |
0.0430 |
|
-0.5484 |
-0.3866 |
0.0430 |
| N3 |
-0.3135 |
1.8531 |
-0.1142 |
|
1.8780 |
-0.0747 |
-0.1142 |
| N4 |
0.3135 |
-1.8531 |
-0.1142 |
|
-1.8780 |
0.0747 |
-0.1142 |
| H5 |
1.4022 |
0.6390 |
0.0448 |
|
0.4550 |
1.4723 |
0.0448 |
| H6 |
-1.4022 |
-0.6390 |
0.0448 |
|
-0.4550 |
-1.4723 |
0.0448 |
| H7 |
-1.3245 |
1.7966 |
-0.0512 |
|
1.9508 |
-1.0846 |
-0.0512 |
| H8 |
1.3245 |
-1.7966 |
-0.0512 |
|
-1.9508 |
1.0846 |
-0.0512 |
| H9 |
0.0214 |
2.5447 |
0.5483 |
|
2.5212 |
0.3456 |
0.5483 |
| H10 |
-0.0214 |
-2.5447 |
0.5483 |
|
-2.5212 |
-0.3456 |
0.5483 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3420 |
1.4161 |
2.4514 |
1.0897 |
2.1124 |
2.0347 |
2.5966 |
2.0369 |
3.1960 |
| C2 |
1.3420 |
| 2.4514 |
1.4161 |
2.1124 |
1.0897 |
2.5966 |
2.0347 |
3.1960 |
2.0369 |
| N3 |
1.4161 |
2.4514 |
| 3.7590 |
2.1079 |
2.7242 |
1.0144 |
4.0010 |
1.0146 |
4.4571 |
| N4 |
2.4514 |
1.4161 |
3.7590 |
| 2.7242 |
2.1079 |
4.0010 |
1.0144 |
4.4571 |
1.0146 |
| H5 |
1.0897 |
2.1124 |
2.1079 |
2.7242 |
| 3.0820 |
2.9638 |
2.4388 |
2.4067 |
3.5237 |
| H6 |
2.1124 |
1.0897 |
2.7242 |
2.1079 |
3.0820 |
| 2.4388 |
2.9638 |
3.5237 |
2.4067 |
| H7 |
2.0347 |
2.5966 |
1.0144 |
4.0010 |
2.9638 |
2.4388 |
| 4.4641 |
1.6523 |
4.5722 |
| H8 |
2.5966 |
2.0347 |
4.0010 |
1.0144 |
2.4388 |
2.9638 |
4.4641 |
| 4.5722 |
1.6523 |
| H9 |
2.0369 |
3.1960 |
1.0146 |
4.4571 |
2.4067 |
3.5237 |
1.6523 |
4.5722 |
| 5.0896 |
| H10 |
3.1960 |
2.0369 |
4.4571 |
1.0146 |
3.5237 |
2.4067 |
4.5722 |
1.6523 |
5.0896 |
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Maximum atom distance is 5.0896Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.427 |
|
C2 |
C1 |
N3 |
125.427 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.267 |
|
C1 |
N3 |
H7 |
112.633 |
|
C1 |
N3 |
H9 |
112.816 |
|
C2 |
C1 |
H5 |
120.267 |
|
C2 |
N4 |
H8 |
112.633 |
|
C2 |
N4 |
H10 |
112.816 |
|
N3 |
C1 |
H5 |
113.906 |
|
N4 |
C2 |
H6 |
113.906 |
|
H7 |
N3 |
H9 |
109.047 |
|
H8 |
N4 |
H10 |
109.047 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.