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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/aug-cc-pVTZ
Point group is C2
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.3128 |
0.5889 |
0.0356 |
| C2 |
-0.3128 |
-0.5889 |
0.0356 |
| N3 |
-0.3128 |
1.8464 |
-0.1070 |
| N4 |
0.3128 |
-1.8464 |
-0.1070 |
| H5 |
1.3945 |
0.6311 |
0.0377 |
| H6 |
-1.3945 |
-0.6311 |
0.0377 |
| H7 |
-1.3200 |
1.7905 |
-0.0658 |
| H8 |
1.3200 |
-1.7905 |
-0.0658 |
| H9 |
0.0127 |
2.5265 |
0.5640 |
| H10 |
-0.0127 |
-2.5265 |
0.5640 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3336 |
1.4118 |
2.4394 |
1.0825 |
2.0984 |
2.0299 |
2.5857 |
2.0307 |
3.1766 |
| C2 |
1.3336 |
| 2.4394 |
1.4118 |
2.0984 |
1.0825 |
2.5857 |
2.0299 |
3.1766 |
2.0307 |
| N3 |
1.4118 |
2.4394 |
| 3.7454 |
2.1007 |
2.7072 |
1.0096 |
3.9868 |
1.0093 |
4.4342 |
| N4 |
2.4394 |
1.4118 |
3.7454 |
| 2.7072 |
2.1007 |
3.9868 |
1.0096 |
4.4342 |
1.0093 |
| H5 |
1.0825 |
2.0984 |
2.1007 |
2.7072 |
| 3.0614 |
2.9536 |
2.4249 |
2.4039 |
3.4968 |
| H6 |
2.0984 |
1.0825 |
2.7072 |
2.1007 |
3.0614 |
| 2.4249 |
2.9536 |
3.4968 |
2.4039 |
| H7 |
2.0299 |
2.5857 |
1.0096 |
3.9868 |
2.9536 |
2.4249 |
| 4.4490 |
1.6476 |
4.5543 |
| H8 |
2.5857 |
2.0299 |
3.9868 |
1.0096 |
2.4249 |
2.9536 |
4.4490 |
| 4.5543 |
1.6476 |
| H9 |
2.0307 |
3.1766 |
1.0093 |
4.4342 |
2.4039 |
3.4968 |
1.6476 |
4.5543 |
| 5.0530 |
| H10 |
3.1766 |
2.0307 |
4.4342 |
1.0093 |
3.4968 |
2.4039 |
4.5543 |
1.6476 |
5.0530 |
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Maximum atom distance is 5.0530Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.359 |
|
C2 |
C1 |
N3 |
125.359 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.215 |
|
C1 |
N3 |
H7 |
112.874 |
|
C1 |
N3 |
H9 |
112.961 |
|
C2 |
C1 |
H5 |
120.215 |
|
C2 |
N4 |
H8 |
112.874 |
|
C2 |
N4 |
H10 |
112.961 |
|
N3 |
C1 |
H5 |
114.097 |
|
N4 |
C2 |
H6 |
114.097 |
|
H7 |
N3 |
H9 |
109.385 |
|
H8 |
N4 |
H10 |
109.385 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.