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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=
BLYP/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3134 |
0.5966 |
0.0429 |
|
0.5519 |
0.3867 |
0.0429 |
| C2 |
-0.3134 |
-0.5966 |
0.0429 |
|
-0.5519 |
-0.3867 |
0.0429 |
| N3 |
-0.3134 |
1.8667 |
-0.1199 |
|
1.8914 |
-0.0737 |
-0.1199 |
| N4 |
0.3134 |
-1.8667 |
-0.1199 |
|
-1.8914 |
0.0737 |
-0.1199 |
| H5 |
1.4078 |
0.6472 |
0.0473 |
|
0.4631 |
1.4786 |
0.0473 |
| H6 |
-1.4078 |
-0.6472 |
0.0473 |
|
-0.4631 |
-1.4786 |
0.0473 |
| H7 |
-1.3311 |
1.7972 |
-0.0411 |
|
1.9517 |
-1.0919 |
-0.0411 |
| H8 |
1.3311 |
-1.7972 |
-0.0411 |
|
-1.9517 |
1.0919 |
-0.0411 |
| H9 |
0.0102 |
2.5445 |
0.5757 |
|
2.5226 |
0.3335 |
0.5757 |
| H10 |
-0.0102 |
-2.5445 |
0.5757 |
|
-2.5226 |
-0.3335 |
0.5757 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3478 |
1.4258 |
2.4687 |
1.0955 |
2.1236 |
2.0379 |
2.6024 |
2.0421 |
3.2024 |
| C2 |
1.3478 |
| 2.4687 |
1.4258 |
2.1236 |
1.0955 |
2.6024 |
2.0379 |
3.2024 |
2.0421 |
| N3 |
1.4258 |
2.4687 |
| 3.7857 |
2.1161 |
2.7469 |
1.0231 |
4.0168 |
1.0237 |
4.4761 |
| N4 |
2.4687 |
1.4258 |
3.7857 |
| 2.7469 |
2.1161 |
4.0168 |
1.0231 |
4.4761 |
1.0237 |
| H5 |
1.0955 |
2.1236 |
2.1161 |
2.7469 |
| 3.0988 |
2.9718 |
2.4472 |
2.4150 |
3.5323 |
| H6 |
2.1236 |
1.0955 |
2.7469 |
2.1161 |
3.0988 |
| 2.4472 |
2.9718 |
3.5323 |
2.4150 |
| H7 |
2.0379 |
2.6024 |
1.0231 |
4.0168 |
2.9718 |
2.4472 |
| 4.4728 |
1.6547 |
4.5799 |
| H8 |
2.6024 |
2.0379 |
4.0168 |
1.0231 |
2.4472 |
2.9718 |
4.4728 |
| 4.5799 |
1.6547 |
| H9 |
2.0421 |
3.2024 |
1.0237 |
4.4761 |
2.4150 |
3.5323 |
1.6547 |
4.5799 |
| 5.0891 |
| H10 |
3.2024 |
2.0421 |
4.4761 |
1.0237 |
3.5323 |
2.4150 |
4.5799 |
1.6547 |
5.0891 |
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Maximum atom distance is 5.0891Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.745 |
|
C2 |
C1 |
N3 |
125.745 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.365 |
|
C1 |
N3 |
H7 |
111.589 |
|
C1 |
N3 |
H9 |
111.915 |
|
C2 |
C1 |
H5 |
120.365 |
|
C2 |
N4 |
H8 |
111.589 |
|
C2 |
N4 |
H10 |
111.915 |
|
N3 |
C1 |
H5 |
113.482 |
|
N4 |
C2 |
H6 |
113.482 |
|
H7 |
N3 |
H9 |
107.883 |
|
H8 |
N4 |
H10 |
107.883 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.