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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=
TPSSh/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3147 |
0.5943 |
0.0450 |
|
0.6297 |
0.2359 |
0.0450 |
| C2 |
-0.3147 |
-0.5943 |
0.0450 |
|
-0.6297 |
-0.2359 |
0.0450 |
| N3 |
-0.3147 |
1.8549 |
-0.1142 |
|
1.7992 |
-0.5499 |
-0.1142 |
| N4 |
0.3147 |
-1.8549 |
-0.1142 |
|
-1.7992 |
0.5499 |
-0.1142 |
| H5 |
1.4022 |
0.6453 |
0.0435 |
|
0.8197 |
1.3079 |
0.0435 |
| H6 |
-1.4022 |
-0.6453 |
0.0435 |
|
-0.8197 |
-1.3079 |
0.0435 |
| H7 |
-1.3283 |
1.7960 |
-0.0751 |
|
1.6109 |
-1.5476 |
-0.0751 |
| H8 |
1.3283 |
-1.7960 |
-0.0751 |
|
-1.6109 |
1.5476 |
-0.0751 |
| H9 |
0.0058 |
2.5440 |
0.5609 |
|
2.5237 |
-0.3205 |
0.5609 |
| H10 |
-0.0058 |
-2.5440 |
0.5609 |
|
-2.5237 |
0.3205 |
0.5609 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3449 |
1.4180 |
2.4543 |
1.0887 |
2.1176 |
2.0391 |
2.5991 |
2.0404 |
3.1965 |
| C2 |
1.3449 |
| 2.4543 |
1.4180 |
2.1176 |
1.0887 |
2.5991 |
2.0391 |
3.1965 |
2.0404 |
| N3 |
1.4180 |
2.4543 |
| 3.7628 |
2.1062 |
2.7310 |
1.0161 |
4.0038 |
1.0165 |
4.4611 |
| N4 |
2.4543 |
1.4180 |
3.7628 |
| 2.7310 |
2.1062 |
4.0038 |
1.0161 |
4.4611 |
1.0165 |
| H5 |
1.0887 |
2.1176 |
2.1062 |
2.7310 |
| 3.0871 |
2.9655 |
2.4453 |
2.4131 |
3.5244 |
| H6 |
2.1176 |
1.0887 |
2.7310 |
2.1062 |
3.0871 |
| 2.4453 |
2.9655 |
3.5244 |
2.4131 |
| H7 |
2.0391 |
2.5991 |
1.0161 |
4.0038 |
2.9655 |
2.4453 |
| 4.4677 |
1.6564 |
4.5814 |
| H8 |
2.5991 |
2.0391 |
4.0038 |
1.0161 |
2.4453 |
2.9655 |
4.4677 |
| 4.5814 |
1.6564 |
| H9 |
2.0404 |
3.1965 |
1.0165 |
4.4611 |
2.4131 |
3.5244 |
1.6564 |
4.5814 |
| 5.0880 |
| H10 |
3.1965 |
2.0404 |
4.4611 |
1.0165 |
3.5244 |
2.4131 |
4.5814 |
1.6564 |
5.0880 |
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Maximum atom distance is 5.0880Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.306 |
|
C2 |
C1 |
N3 |
125.306 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.590 |
|
C1 |
N3 |
H7 |
112.764 |
|
C1 |
N3 |
H9 |
112.842 |
|
C2 |
C1 |
H5 |
120.590 |
|
C2 |
N4 |
H8 |
112.764 |
|
C2 |
N4 |
H10 |
112.842 |
|
N3 |
C1 |
H5 |
113.677 |
|
N4 |
C2 |
H6 |
113.677 |
|
H7 |
N3 |
H9 |
109.162 |
|
H8 |
N4 |
H10 |
109.162 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.