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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-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3154 |
0.5973 |
0.0446 |
|
0.5521 |
0.3891 |
0.0446 |
| C2 |
-0.3154 |
-0.5973 |
0.0446 |
|
-0.5521 |
-0.3891 |
0.0446 |
| N3 |
-0.3154 |
1.8600 |
-0.1176 |
|
1.8851 |
-0.0751 |
-0.1176 |
| N4 |
0.3154 |
-1.8600 |
-0.1176 |
|
-1.8851 |
0.0751 |
-0.1176 |
| H5 |
1.4120 |
0.6450 |
0.0457 |
|
0.4593 |
1.4828 |
0.0457 |
| H6 |
-1.4120 |
-0.6450 |
0.0457 |
|
-0.4593 |
-1.4828 |
0.0457 |
| H7 |
-1.3308 |
1.7960 |
-0.0496 |
|
1.9513 |
-1.0904 |
-0.0496 |
| H8 |
1.3308 |
-1.7960 |
-0.0496 |
|
-1.9513 |
1.0904 |
-0.0496 |
| H9 |
0.0130 |
2.5492 |
0.5591 |
|
2.5267 |
0.3386 |
0.5591 |
| H10 |
-0.0130 |
-2.5492 |
0.5591 |
|
-2.5267 |
-0.3386 |
0.5591 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3510 |
1.4208 |
2.4627 |
1.0976 |
2.1277 |
2.0386 |
2.6016 |
2.0411 |
3.2052 |
| C2 |
1.3510 |
| 2.4627 |
1.4208 |
2.1277 |
1.0976 |
2.6016 |
2.0386 |
3.2052 |
2.0411 |
| N3 |
1.4208 |
2.4627 |
| 3.7732 |
2.1182 |
2.7394 |
1.0197 |
4.0102 |
1.0201 |
4.4711 |
| N4 |
2.4627 |
1.4208 |
3.7732 |
| 2.7394 |
2.1182 |
4.0102 |
1.0197 |
4.4711 |
1.0201 |
| H5 |
1.0976 |
2.1277 |
2.1182 |
2.7394 |
| 3.1046 |
2.9761 |
2.4442 |
2.4180 |
3.5351 |
| H6 |
2.1277 |
1.0976 |
2.7394 |
2.1182 |
3.1046 |
| 2.4442 |
2.9761 |
3.5351 |
2.4180 |
| H7 |
2.0386 |
2.6016 |
1.0197 |
4.0102 |
2.9761 |
2.4442 |
| 4.4707 |
1.6564 |
4.5813 |
| H8 |
2.6016 |
2.0386 |
4.0102 |
1.0197 |
2.4442 |
2.9761 |
4.4707 |
| 4.5813 |
1.6564 |
| H9 |
2.0411 |
3.2052 |
1.0201 |
4.4711 |
2.4180 |
3.5351 |
1.6564 |
4.5813 |
| 5.0985 |
| H10 |
3.2052 |
2.0411 |
4.4711 |
1.0201 |
3.5351 |
2.4180 |
4.5813 |
1.6564 |
5.0985 |
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Maximum atom distance is 5.0985Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.354 |
|
C2 |
C1 |
N3 |
125.354 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.322 |
|
C1 |
N3 |
H7 |
112.252 |
|
C1 |
N3 |
H9 |
112.444 |
|
C2 |
C1 |
H5 |
120.322 |
|
C2 |
N4 |
H8 |
112.252 |
|
C2 |
N4 |
H10 |
112.444 |
|
N3 |
C1 |
H5 |
113.896 |
|
N4 |
C2 |
H6 |
113.896 |
|
H7 |
N3 |
H9 |
108.584 |
|
H8 |
N4 |
H10 |
108.584 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.