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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=
HF/3-21G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3123 |
0.5809 |
0.0246 |
|
0.6165 |
0.2344 |
0.0246 |
| C2 |
-0.3123 |
-0.5809 |
0.0246 |
|
-0.6165 |
-0.2344 |
0.0246 |
| N3 |
-0.3123 |
1.8465 |
-0.0741 |
|
1.7904 |
-0.5489 |
-0.0741 |
| N4 |
0.3123 |
-1.8465 |
-0.0741 |
|
-1.7904 |
0.5489 |
-0.0741 |
| H5 |
1.3862 |
0.6196 |
0.0322 |
|
0.7940 |
1.2942 |
0.0322 |
| H6 |
-1.3862 |
-0.6196 |
0.0322 |
|
-0.7940 |
-1.2942 |
0.0322 |
| H7 |
-1.3022 |
1.8531 |
-0.2158 |
|
1.6687 |
-1.5313 |
-0.2158 |
| H8 |
1.3022 |
-1.8531 |
-0.2158 |
|
-1.6687 |
1.5313 |
-0.2158 |
| H9 |
0.0129 |
2.5535 |
0.5545 |
|
2.5336 |
-0.3181 |
0.5545 |
| H10 |
-0.0129 |
-2.5535 |
0.5545 |
|
-2.5336 |
0.3181 |
0.5545 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3190 |
1.4148 |
2.4294 |
1.0746 |
2.0799 |
2.0695 |
2.6386 |
2.0643 |
3.1954 |
| C2 |
1.3190 |
| 2.4294 |
1.4148 |
2.0799 |
1.0746 |
2.6386 |
2.0695 |
3.1954 |
2.0643 |
| N3 |
1.4148 |
2.4294 |
| 3.7454 |
2.0979 |
2.6919 |
1.0000 |
4.0390 |
1.0003 |
4.4547 |
| N4 |
2.4294 |
1.4148 |
3.7454 |
| 2.6919 |
2.0979 |
4.0390 |
1.0000 |
4.4547 |
1.0003 |
| H5 |
1.0746 |
2.0799 |
2.0979 |
2.6919 |
| 3.0368 |
2.9682 |
2.4866 |
2.4287 |
3.5070 |
| H6 |
2.0799 |
1.0746 |
2.6919 |
2.0979 |
3.0368 |
| 2.4866 |
2.9682 |
3.5070 |
2.4287 |
| H7 |
2.0695 |
2.6386 |
1.0000 |
4.0390 |
2.9682 |
2.4866 |
| 4.5298 |
1.6773 |
4.6555 |
| H8 |
2.6386 |
2.0695 |
4.0390 |
1.0000 |
2.4866 |
2.9682 |
4.5298 |
| 4.6555 |
1.6773 |
| H9 |
2.0643 |
3.1954 |
1.0003 |
4.4547 |
2.4287 |
3.5070 |
1.6773 |
4.6555 |
| 5.1070 |
| H10 |
3.1954 |
2.0643 |
4.4547 |
1.0003 |
3.5070 |
2.4287 |
4.6555 |
1.6773 |
5.1070 |
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Maximum atom distance is 5.1070Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.372 |
|
C2 |
C1 |
N3 |
125.372 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.327 |
|
C1 |
N3 |
H7 |
116.926 |
|
C1 |
N3 |
H9 |
116.416 |
|
C2 |
C1 |
H5 |
120.327 |
|
C2 |
N4 |
H8 |
116.926 |
|
C2 |
N4 |
H10 |
116.416 |
|
N3 |
C1 |
H5 |
114.168 |
|
N4 |
C2 |
H6 |
114.168 |
|
H7 |
N3 |
H9 |
113.966 |
|
H8 |
N4 |
H10 |
113.966 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.