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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=
B3PW91/3-21G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3127 |
0.5942 |
0.0426 |
|
0.5498 |
0.3855 |
0.0426 |
| C2 |
-0.3127 |
-0.5942 |
0.0426 |
|
-0.5498 |
-0.3855 |
0.0426 |
| N3 |
-0.3127 |
1.8524 |
-0.0909 |
|
1.8771 |
-0.0755 |
-0.0909 |
| N4 |
0.3127 |
-1.8524 |
-0.0909 |
|
-1.8771 |
0.0755 |
-0.0909 |
| H5 |
1.4009 |
0.6330 |
0.0516 |
|
0.4504 |
1.4698 |
0.0516 |
| H6 |
-1.4009 |
-0.6330 |
0.0516 |
|
-0.4504 |
-1.4698 |
0.0516 |
| H7 |
-1.3253 |
1.8434 |
-0.1795 |
|
1.9965 |
-1.0810 |
-0.1795 |
| H8 |
1.3253 |
-1.8434 |
-0.1795 |
|
-1.9965 |
1.0810 |
-0.1795 |
| H9 |
0.0377 |
2.5953 |
0.5084 |
|
2.5696 |
0.3663 |
0.5084 |
| H10 |
-0.0377 |
-2.5953 |
0.5084 |
|
-2.5696 |
-0.3663 |
0.5084 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3430 |
1.4114 |
2.4502 |
1.0889 |
2.1078 |
2.0719 |
2.6489 |
2.0729 |
3.2423 |
| C2 |
1.3430 |
| 2.4502 |
1.4114 |
2.1078 |
1.0889 |
2.6489 |
2.0719 |
3.2423 |
2.0729 |
| N3 |
1.4114 |
2.4502 |
| 3.7572 |
2.1080 |
2.7169 |
1.0165 |
4.0435 |
1.0168 |
4.4963 |
| N4 |
2.4502 |
1.4114 |
3.7572 |
| 2.7169 |
2.1080 |
4.0435 |
1.0165 |
4.4963 |
1.0168 |
| H5 |
1.0889 |
2.1078 |
2.1080 |
2.7169 |
| 3.0745 |
2.9917 |
2.4883 |
2.4326 |
3.5637 |
| H6 |
2.1078 |
1.0889 |
2.7169 |
2.1080 |
3.0745 |
| 2.4883 |
2.9917 |
3.5637 |
2.4326 |
| H7 |
2.0719 |
2.6489 |
1.0165 |
4.0435 |
2.9917 |
2.4883 |
| 4.5407 |
1.7019 |
4.6726 |
| H8 |
2.6489 |
2.0719 |
4.0435 |
1.0165 |
2.4883 |
2.9917 |
4.5407 |
| 4.6726 |
1.7019 |
| H9 |
2.0729 |
3.2423 |
1.0168 |
4.4963 |
2.4326 |
3.5637 |
1.7019 |
4.6726 |
| 5.1911 |
| H10 |
3.2423 |
2.0729 |
4.4963 |
1.0168 |
3.5637 |
2.4326 |
4.6726 |
1.7019 |
5.1911 |
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Maximum atom distance is 5.1911Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.628 |
|
C2 |
C1 |
N3 |
125.628 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
119.795 |
|
C1 |
N3 |
H7 |
116.219 |
|
C1 |
N3 |
H9 |
116.282 |
|
C2 |
C1 |
H5 |
119.795 |
|
C2 |
N4 |
H8 |
116.219 |
|
C2 |
N4 |
H10 |
116.282 |
|
N3 |
C1 |
H5 |
114.321 |
|
N4 |
C2 |
H6 |
114.321 |
|
H7 |
N3 |
H9 |
113.650 |
|
H8 |
N4 |
H10 |
113.650 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.