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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=
PBEPBE/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3128 |
0.6008 |
0.0446 |
|
0.5563 |
0.3865 |
0.0446 |
| C2 |
-0.3128 |
-0.6008 |
0.0446 |
|
-0.5563 |
-0.3865 |
0.0446 |
| N3 |
-0.3128 |
1.8617 |
-0.1237 |
|
1.8864 |
-0.0739 |
-0.1237 |
| N4 |
0.3128 |
-1.8617 |
-0.1237 |
|
-1.8864 |
0.0739 |
-0.1237 |
| H5 |
1.4172 |
0.6459 |
0.0503 |
|
0.4607 |
1.4878 |
0.0503 |
| H6 |
-1.4172 |
-0.6459 |
0.0503 |
|
-0.4607 |
-1.4878 |
0.0503 |
| H7 |
-1.3348 |
1.7833 |
-0.0378 |
|
1.9383 |
-1.0976 |
-0.0378 |
| H8 |
1.3348 |
-1.7833 |
-0.0378 |
|
-1.9383 |
1.0976 |
-0.0378 |
| H9 |
0.0030 |
2.5375 |
0.5859 |
|
2.5166 |
0.3251 |
0.5859 |
| H10 |
-0.0030 |
-2.5375 |
0.5859 |
|
-2.5166 |
-0.3251 |
0.5859 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3548 |
1.4175 |
2.4683 |
1.1054 |
2.1324 |
2.0297 |
2.5953 |
2.0346 |
3.2003 |
| C2 |
1.3548 |
| 2.4683 |
1.4175 |
2.1324 |
1.1054 |
2.5953 |
2.0297 |
3.2003 |
2.0346 |
| N3 |
1.4175 |
2.4683 |
| 3.7756 |
2.1216 |
2.7456 |
1.0287 |
4.0010 |
1.0295 |
4.4668 |
| N4 |
2.4683 |
1.4175 |
3.7756 |
| 2.7456 |
2.1216 |
4.0010 |
1.0287 |
4.4668 |
1.0295 |
| H5 |
1.1054 |
2.1324 |
2.1216 |
2.7456 |
| 3.1150 |
2.9791 |
2.4322 |
2.4218 |
3.5267 |
| H6 |
2.1324 |
1.1054 |
2.7456 |
2.1216 |
3.1150 |
| 2.4322 |
2.9791 |
3.5267 |
2.4218 |
| H7 |
2.0297 |
2.5953 |
1.0287 |
4.0010 |
2.9791 |
2.4322 |
| 4.4551 |
1.6575 |
4.5642 |
| H8 |
2.5953 |
2.0297 |
4.0010 |
1.0287 |
2.4322 |
2.9791 |
4.4551 |
| 4.5642 |
1.6575 |
| H9 |
2.0346 |
3.2003 |
1.0295 |
4.4668 |
2.4218 |
3.5267 |
1.6575 |
4.5642 |
| 5.0749 |
| H10 |
3.2003 |
2.0346 |
4.4668 |
1.0295 |
3.5267 |
2.4218 |
4.5642 |
1.6575 |
5.0749 |
|
Maximum atom distance is 5.0749Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.819 |
|
C2 |
C1 |
N3 |
125.819 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
119.835 |
|
C1 |
N3 |
H7 |
111.144 |
|
C1 |
N3 |
H9 |
111.508 |
|
C2 |
C1 |
H5 |
119.835 |
|
C2 |
N4 |
H8 |
111.144 |
|
C2 |
N4 |
H10 |
111.508 |
|
N3 |
C1 |
H5 |
113.908 |
|
N4 |
C2 |
H6 |
113.908 |
|
H7 |
N3 |
H9 |
107.286 |
|
H8 |
N4 |
H10 |
107.286 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.