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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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Geometry for H2NCHCHNH2 (diaminoethylene)
1A C2
1910171554
InChI=1S/C2H6N2/c3-1-2-4/h1-2H,3-4H2/b2-1+ INChIKey=
MP2/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3175 |
0.5928 |
0.0424 |
|
0.6291 |
0.2375 |
0.0424 |
| C2 |
-0.3175 |
-0.5928 |
0.0424 |
|
-0.6291 |
-0.2375 |
0.0424 |
| N3 |
-0.3175 |
1.8506 |
-0.1118 |
|
1.7935 |
-0.5559 |
-0.1118 |
| N4 |
0.3175 |
-1.8506 |
-0.1118 |
|
-1.7935 |
0.5559 |
-0.1118 |
| H5 |
1.4015 |
0.6379 |
0.0408 |
|
0.8150 |
1.3065 |
0.0408 |
| H6 |
-1.4015 |
-0.6379 |
0.0408 |
|
-0.8150 |
-1.3065 |
0.0408 |
| H7 |
-1.3277 |
1.7805 |
-0.0879 |
|
1.5924 |
-1.5484 |
-0.0879 |
| H8 |
1.3277 |
-1.7805 |
-0.0879 |
|
-1.5924 |
1.5484 |
-0.0879 |
| H9 |
-0.0127 |
2.5285 |
0.5758 |
|
2.5053 |
-0.3420 |
0.5758 |
| H10 |
0.0127 |
-2.5285 |
0.5758 |
|
-2.5053 |
0.3420 |
0.5758 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3450 |
1.4173 |
2.4483 |
1.0850 |
2.1141 |
2.0333 |
2.5827 |
2.0348 |
3.1812 |
| C2 |
1.3450 |
| 2.4483 |
1.4173 |
2.1141 |
1.0850 |
2.5827 |
2.0333 |
3.1812 |
2.0348 |
| N3 |
1.4173 |
2.4483 |
| 3.7553 |
2.1093 |
2.7187 |
1.0130 |
3.9865 |
1.0125 |
4.4450 |
| N4 |
2.4483 |
1.4173 |
3.7553 |
| 2.7187 |
2.1093 |
3.9865 |
1.0130 |
4.4450 |
1.0125 |
| H5 |
1.0850 |
2.1141 |
2.1093 |
2.7187 |
| 3.0797 |
2.9616 |
2.4230 |
2.4209 |
3.4987 |
| H6 |
2.1141 |
1.0850 |
2.7187 |
2.1093 |
3.0797 |
| 2.4230 |
2.9616 |
3.4987 |
2.4209 |
| H7 |
2.0333 |
2.5827 |
1.0130 |
3.9865 |
2.9616 |
2.4230 |
| 4.4421 |
1.6520 |
4.5612 |
| H8 |
2.5827 |
2.0333 |
3.9865 |
1.0130 |
2.4230 |
2.9616 |
4.4421 |
| 4.5612 |
1.6520 |
| H9 |
2.0348 |
3.1812 |
1.0125 |
4.4450 |
2.4209 |
3.4987 |
1.6520 |
4.5612 |
| 5.0570 |
| H10 |
3.1812 |
2.0348 |
4.4450 |
1.0125 |
3.4987 |
2.4209 |
4.5612 |
1.6520 |
5.0570 |
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Maximum atom distance is 5.0570Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
124.809 |
|
C2 |
C1 |
N3 |
124.809 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.547 |
|
C1 |
N3 |
H7 |
112.507 |
|
C1 |
N3 |
H9 |
112.669 |
|
C2 |
C1 |
H5 |
120.547 |
|
C2 |
N4 |
H8 |
112.507 |
|
C2 |
N4 |
H10 |
112.669 |
|
N3 |
C1 |
H5 |
114.242 |
|
N4 |
C2 |
H6 |
114.242 |
|
H7 |
N3 |
H9 |
109.294 |
|
H8 |
N4 |
H10 |
109.294 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.