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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=
MP4/6-311G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3175 |
0.5952 |
0.0356 |
|
0.5489 |
0.3920 |
0.0356 |
| C2 |
-0.3175 |
-0.5952 |
0.0356 |
|
-0.5489 |
-0.3920 |
0.0356 |
| N3 |
-0.3175 |
1.8625 |
-0.1162 |
|
1.8879 |
-0.0732 |
-0.1162 |
| N4 |
0.3175 |
-1.8625 |
-0.1162 |
|
-1.8879 |
0.0732 |
-0.1162 |
| H5 |
1.4084 |
0.6381 |
0.0317 |
|
0.4500 |
1.4793 |
0.0317 |
| H6 |
-1.4084 |
-0.6381 |
0.0317 |
|
-0.4500 |
-1.4793 |
0.0317 |
| H7 |
-1.3269 |
1.7670 |
-0.0389 |
|
1.9242 |
-1.0864 |
-0.0389 |
| H8 |
1.3269 |
-1.7670 |
-0.0389 |
|
-1.9242 |
1.0864 |
-0.0389 |
| H9 |
-0.0113 |
2.5083 |
0.6065 |
|
2.4886 |
0.3142 |
0.6065 |
| H10 |
0.0113 |
-2.5083 |
0.6065 |
|
-2.4886 |
-0.3142 |
0.6065 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3491 |
1.4256 |
2.4623 |
1.0918 |
2.1212 |
2.0205 |
2.5698 |
2.0234 |
3.1703 |
| C2 |
1.3491 |
| 2.4623 |
1.4256 |
2.1212 |
1.0918 |
2.5698 |
2.0205 |
3.1703 |
2.0234 |
| N3 |
1.4256 |
2.4623 |
| 3.7787 |
2.1213 |
2.7322 |
1.0168 |
3.9853 |
1.0164 |
4.4423 |
| N4 |
2.4623 |
1.4256 |
3.7787 |
| 2.7322 |
2.1213 |
3.9853 |
1.0168 |
4.4423 |
1.0164 |
| H5 |
1.0918 |
2.1212 |
2.1213 |
2.7322 |
| 3.0924 |
2.9599 |
2.4074 |
2.4174 |
3.4903 |
| H6 |
2.1212 |
1.0918 |
2.7322 |
2.1213 |
3.0924 |
| 2.4074 |
2.9599 |
3.4903 |
2.4174 |
| H7 |
2.0205 |
2.5698 |
1.0168 |
3.9853 |
2.9599 |
2.4074 |
| 4.4194 |
1.6422 |
4.5260 |
| H8 |
2.5698 |
2.0205 |
3.9853 |
1.0168 |
2.4074 |
2.9599 |
4.4194 |
| 4.5260 |
1.6422 |
| H9 |
2.0234 |
3.1703 |
1.0164 |
4.4423 |
2.4174 |
3.4903 |
1.6422 |
4.5260 |
| 5.0167 |
| H10 |
3.1703 |
2.0234 |
4.4423 |
1.0164 |
3.4903 |
2.4174 |
4.5260 |
1.6422 |
5.0167 |
|
Maximum atom distance is 5.0167Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.081 |
|
C2 |
C1 |
N3 |
125.081 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.329 |
|
C1 |
N3 |
H7 |
110.520 |
|
C1 |
N3 |
H9 |
110.791 |
|
C2 |
C1 |
H5 |
120.329 |
|
C2 |
N4 |
H8 |
110.520 |
|
C2 |
N4 |
H10 |
110.791 |
|
N3 |
C1 |
H5 |
114.187 |
|
N4 |
C2 |
H6 |
114.187 |
|
H7 |
N3 |
H9 |
107.738 |
|
H8 |
N4 |
H10 |
107.738 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.