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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=
MP2/3-21G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3182 |
0.5946 |
0.0389 |
|
0.5481 |
0.3929 |
0.0389 |
| C2 |
-0.3182 |
-0.5946 |
0.0389 |
|
-0.5481 |
-0.3929 |
0.0389 |
| N3 |
-0.3182 |
1.8733 |
-0.1005 |
|
1.8987 |
-0.0717 |
-0.1005 |
| N4 |
0.3182 |
-1.8733 |
-0.1005 |
|
-1.8987 |
0.0717 |
-0.1005 |
| H5 |
1.4062 |
0.6366 |
0.0448 |
|
0.4482 |
1.4771 |
0.0448 |
| H6 |
-1.4062 |
-0.6366 |
0.0448 |
|
-0.4482 |
-1.4771 |
0.0448 |
| H7 |
-1.3358 |
1.8203 |
-0.1557 |
|
1.9787 |
-1.0875 |
-0.1557 |
| H8 |
1.3358 |
-1.8203 |
-0.1557 |
|
-1.9787 |
1.0875 |
-0.1557 |
| H9 |
-0.0134 |
2.5673 |
0.5811 |
|
2.5472 |
0.3208 |
0.5811 |
| H10 |
0.0134 |
-2.5673 |
0.5811 |
|
-2.5472 |
-0.3208 |
0.5811 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3488 |
1.4351 |
2.4718 |
1.0888 |
2.1189 |
2.0679 |
2.6277 |
2.0726 |
3.2225 |
| C2 |
1.3488 |
| 2.4718 |
1.4351 |
2.1189 |
1.0888 |
2.6277 |
2.0679 |
3.2225 |
2.0726 |
| N3 |
1.4351 |
2.4718 |
| 3.8002 |
2.1270 |
2.7394 |
1.0204 |
4.0474 |
1.0194 |
4.5048 |
| N4 |
2.4718 |
1.4351 |
3.8002 |
| 2.7394 |
2.1270 |
4.0474 |
1.0204 |
4.5048 |
1.0194 |
| H5 |
1.0888 |
2.1189 |
2.1270 |
2.7394 |
| 3.0872 |
2.9933 |
2.4661 |
2.4557 |
3.5345 |
| H6 |
2.1189 |
1.0888 |
2.7394 |
2.1270 |
3.0872 |
| 2.4661 |
2.9933 |
3.5345 |
2.4557 |
| H7 |
2.0679 |
2.6277 |
1.0204 |
4.0474 |
2.9933 |
2.4661 |
| 4.5157 |
1.6880 |
4.6491 |
| H8 |
2.6277 |
2.0679 |
4.0474 |
1.0204 |
2.4661 |
2.9933 |
4.5157 |
| 4.6491 |
1.6880 |
| H9 |
2.0726 |
3.2225 |
1.0194 |
4.5048 |
2.4557 |
3.5345 |
1.6880 |
4.6491 |
| 5.1347 |
| H10 |
3.2225 |
2.0726 |
4.5048 |
1.0194 |
3.5345 |
2.4557 |
4.6491 |
1.6880 |
5.1347 |
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Maximum atom distance is 5.1347Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.189 |
|
C2 |
C1 |
N3 |
125.189 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.370 |
|
C1 |
N3 |
H7 |
113.658 |
|
C1 |
N3 |
H9 |
114.144 |
|
C2 |
C1 |
H5 |
120.370 |
|
C2 |
N4 |
H8 |
113.658 |
|
C2 |
N4 |
H10 |
114.144 |
|
N3 |
C1 |
H5 |
114.158 |
|
N4 |
C2 |
H6 |
114.158 |
|
H7 |
N3 |
H9 |
111.689 |
|
H8 |
N4 |
H10 |
111.689 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.