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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=
CCD/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3158 |
0.5901 |
0.0282 |
|
0.6261 |
0.2365 |
0.0282 |
| C2 |
-0.3158 |
-0.5901 |
0.0282 |
|
-0.6261 |
-0.2365 |
0.0282 |
| N3 |
-0.3158 |
1.8580 |
-0.1089 |
|
1.8013 |
-0.5543 |
-0.1089 |
| N4 |
0.3158 |
-1.8580 |
-0.1089 |
|
-1.8013 |
0.5543 |
-0.1089 |
| H5 |
1.4057 |
0.6378 |
0.0254 |
|
0.8149 |
1.3110 |
0.0254 |
| H6 |
-1.4057 |
-0.6378 |
0.0254 |
|
-0.8149 |
-1.3110 |
0.0254 |
| H7 |
-1.3290 |
1.7699 |
-0.0588 |
|
1.5824 |
-1.5476 |
-0.0588 |
| H8 |
1.3290 |
-1.7699 |
-0.0588 |
|
-1.5824 |
1.5476 |
-0.0588 |
| H9 |
-0.0226 |
2.4991 |
0.6263 |
|
2.4750 |
-0.3468 |
0.6263 |
| H10 |
0.0226 |
-2.4991 |
0.6263 |
|
-2.4750 |
0.3468 |
0.6263 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3385 |
1.4232 |
2.4519 |
1.0910 |
2.1146 |
2.0261 |
2.5698 |
2.0289 |
3.1602 |
| C2 |
1.3385 |
| 2.4519 |
1.4232 |
2.1146 |
1.0910 |
2.5698 |
2.0261 |
3.1602 |
2.0289 |
| N3 |
1.4232 |
2.4519 |
| 3.7694 |
2.1144 |
2.7268 |
1.0183 |
3.9837 |
1.0185 |
4.4317 |
| N4 |
2.4519 |
1.4232 |
3.7694 |
| 2.7268 |
2.1144 |
3.9837 |
1.0183 |
4.4317 |
1.0185 |
| H5 |
1.0910 |
2.1146 |
2.1144 |
2.7268 |
| 3.0873 |
2.9610 |
2.4104 |
2.4219 |
3.4806 |
| H6 |
2.1146 |
1.0910 |
2.7268 |
2.1144 |
3.0873 |
| 2.4104 |
2.9610 |
3.4806 |
2.4219 |
| H7 |
2.0261 |
2.5698 |
1.0183 |
3.9837 |
2.9610 |
2.4104 |
| 4.4267 |
1.6456 |
4.5300 |
| H8 |
2.5698 |
2.0261 |
3.9837 |
1.0183 |
2.4104 |
2.9610 |
4.4267 |
| 4.5300 |
1.6456 |
| H9 |
2.0289 |
3.1602 |
1.0185 |
4.4317 |
2.4219 |
3.4806 |
1.6456 |
4.5300 |
| 4.9984 |
| H10 |
3.1602 |
2.0289 |
4.4317 |
1.0185 |
3.4806 |
2.4219 |
4.5300 |
1.6456 |
4.9984 |
|
Maximum atom distance is 4.9984Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.181 |
|
C2 |
C1 |
N3 |
125.181 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.662 |
|
C1 |
N3 |
H7 |
111.083 |
|
C1 |
N3 |
H9 |
111.315 |
|
C2 |
C1 |
H5 |
120.662 |
|
C2 |
N4 |
H8 |
111.083 |
|
C2 |
N4 |
H10 |
111.315 |
|
N3 |
C1 |
H5 |
113.834 |
|
N4 |
C2 |
H6 |
113.834 |
|
H7 |
N3 |
H9 |
107.783 |
|
H8 |
N4 |
H10 |
107.783 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.