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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=
MP2/CEP-121G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3279 |
0.6050 |
0.0630 |
|
0.6427 |
0.2459 |
0.0630 |
| C2 |
-0.3279 |
-0.6050 |
0.0630 |
|
-0.6427 |
-0.2459 |
0.0630 |
| N3 |
-0.3279 |
1.8859 |
-0.1051 |
|
1.8268 |
-0.5718 |
-0.1051 |
| N4 |
0.3279 |
-1.8859 |
-0.1051 |
|
-1.8268 |
0.5718 |
-0.1051 |
| H5 |
1.4227 |
0.6521 |
0.0674 |
|
0.8326 |
1.3252 |
0.0674 |
| H6 |
-1.4227 |
-0.6521 |
0.0674 |
|
-0.8326 |
-1.3252 |
0.0674 |
| H7 |
-1.3349 |
1.8400 |
-0.2560 |
|
1.6495 |
-1.5642 |
-0.2560 |
| H8 |
1.3349 |
-1.8400 |
-0.2560 |
|
-1.6495 |
1.5642 |
-0.2560 |
| H9 |
-0.0494 |
2.6181 |
0.5464 |
|
2.5891 |
-0.3916 |
0.5464 |
| H10 |
0.0494 |
-2.6181 |
0.5464 |
|
-2.5891 |
0.3916 |
0.5464 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3762 |
1.4488 |
2.4966 |
1.0959 |
2.1552 |
2.0957 |
2.6634 |
2.1044 |
3.2710 |
| C2 |
1.3762 |
| 2.4966 |
1.4488 |
2.1552 |
1.0959 |
2.6634 |
2.0957 |
3.2710 |
2.1044 |
| N3 |
1.4488 |
2.4966 |
| 3.8284 |
2.1487 |
2.7695 |
1.0193 |
4.0829 |
1.0188 |
4.5665 |
| N4 |
2.4966 |
1.4488 |
3.8284 |
| 2.7695 |
2.1487 |
4.0829 |
1.0193 |
4.5665 |
1.0188 |
| H5 |
1.0959 |
2.1552 |
2.1487 |
2.7695 |
| 3.1301 |
3.0200 |
2.5145 |
2.5024 |
3.5790 |
| H6 |
2.1552 |
1.0959 |
2.7695 |
2.1487 |
3.1301 |
| 2.5145 |
3.0200 |
3.5790 |
2.5024 |
| H7 |
2.0957 |
2.6634 |
1.0193 |
4.0829 |
3.0200 |
2.5145 |
| 4.5465 |
1.7034 |
4.7365 |
| H8 |
2.6634 |
2.0957 |
4.0829 |
1.0193 |
2.5145 |
3.0200 |
4.5465 |
| 4.7365 |
1.7034 |
| H9 |
2.1044 |
3.2710 |
1.0188 |
4.5665 |
2.5024 |
3.5790 |
1.7034 |
4.7365 |
| 5.2371 |
| H10 |
3.2710 |
2.1044 |
4.5665 |
1.0188 |
3.5790 |
2.5024 |
4.7365 |
1.7034 |
5.2371 |
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Maximum atom distance is 5.2371Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
124.173 |
|
C2 |
C1 |
N3 |
124.173 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.917 |
|
C1 |
N3 |
H7 |
115.118 |
|
C1 |
N3 |
H9 |
115.944 |
|
C2 |
C1 |
H5 |
120.917 |
|
C2 |
N4 |
H8 |
115.118 |
|
C2 |
N4 |
H10 |
115.944 |
|
N3 |
C1 |
H5 |
114.497 |
|
N4 |
C2 |
H6 |
114.497 |
|
H7 |
N3 |
H9 |
113.394 |
|
H8 |
N4 |
H10 |
113.394 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.