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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=
B2PLYP=FULLultrafine/cc-pVTZ
Point group is C2
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.3121 |
0.5892 |
0.0343 |
| C2 |
-0.3121 |
-0.5892 |
0.0343 |
| N3 |
-0.3121 |
1.8477 |
-0.1090 |
| N4 |
0.3121 |
-1.8477 |
-0.1090 |
| H5 |
1.3936 |
0.6299 |
0.0378 |
| H6 |
-1.3936 |
-0.6299 |
0.0378 |
| H7 |
-1.3183 |
1.7825 |
-0.0574 |
| H8 |
1.3183 |
-1.7825 |
-0.0574 |
| H9 |
0.0080 |
2.5159 |
0.5769 |
| H10 |
-0.0080 |
-2.5159 |
0.5769 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3336 |
1.4121 |
2.4411 |
1.0823 |
2.0966 |
2.0226 |
2.5780 |
2.0246 |
3.1684 |
| C2 |
1.3336 |
| 2.4411 |
1.4121 |
2.0966 |
1.0823 |
2.5780 |
2.0226 |
3.1684 |
2.0246 |
| N3 |
1.4121 |
2.4411 |
| 3.7477 |
2.1010 |
2.7073 |
1.0096 |
3.9799 |
1.0097 |
4.4277 |
| N4 |
2.4411 |
1.4121 |
3.7477 |
| 2.7073 |
2.1010 |
3.9799 |
1.0096 |
4.4277 |
1.0097 |
| H5 |
1.0823 |
2.0966 |
2.1010 |
2.7073 |
| 3.0587 |
2.9483 |
2.4154 |
2.4016 |
3.4859 |
| H6 |
2.0966 |
1.0823 |
2.7073 |
2.1010 |
3.0587 |
| 2.4154 |
2.9483 |
3.4859 |
2.4016 |
| H7 |
2.0226 |
2.5780 |
1.0096 |
3.9799 |
2.9483 |
2.4154 |
| 4.4341 |
1.6430 |
4.5383 |
| H8 |
2.5780 |
2.0226 |
3.9799 |
1.0096 |
2.4154 |
2.9483 |
4.4341 |
| 4.5383 |
1.6430 |
| H9 |
2.0246 |
3.1684 |
1.0097 |
4.4277 |
2.4016 |
3.4859 |
1.6430 |
4.5383 |
| 5.0319 |
| H10 |
3.1684 |
2.0246 |
4.4277 |
1.0097 |
3.4859 |
2.4016 |
4.5383 |
1.6430 |
5.0319 |
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Maximum atom distance is 5.0319Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.491 |
|
C2 |
C1 |
N3 |
125.491 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.065 |
|
C1 |
N3 |
H7 |
112.201 |
|
C1 |
N3 |
H9 |
112.378 |
|
C2 |
C1 |
H5 |
120.065 |
|
C2 |
N4 |
H8 |
112.201 |
|
C2 |
N4 |
H10 |
112.378 |
|
N3 |
C1 |
H5 |
114.118 |
|
N4 |
C2 |
H6 |
114.118 |
|
H7 |
N3 |
H9 |
108.903 |
|
H8 |
N4 |
H10 |
108.903 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.