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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=
HF/aug-cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3099 |
0.5808 |
0.0171 |
|
0.5361 |
0.3820 |
0.0171 |
| C2 |
-0.3099 |
-0.5808 |
0.0171 |
|
-0.5361 |
-0.3820 |
0.0171 |
| N3 |
-0.3099 |
1.8416 |
-0.0928 |
|
1.8661 |
-0.0703 |
-0.0928 |
| N4 |
0.3099 |
-1.8416 |
-0.0928 |
|
-1.8661 |
0.0703 |
-0.0928 |
| H5 |
1.3853 |
0.6212 |
0.0188 |
|
0.4378 |
1.4537 |
0.0188 |
| H6 |
-1.3853 |
-0.6212 |
0.0188 |
|
-0.4378 |
-1.4537 |
0.0188 |
| H7 |
-1.3045 |
1.7931 |
-0.0655 |
|
1.9461 |
-1.0629 |
-0.0655 |
| H8 |
1.3045 |
-1.7931 |
-0.0655 |
|
-1.9461 |
1.0629 |
-0.0655 |
| H9 |
0.0108 |
2.4892 |
0.5934 |
|
2.4671 |
0.3310 |
0.5934 |
| H10 |
-0.0108 |
-2.4892 |
0.5934 |
|
-2.4671 |
-0.3310 |
0.5934 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3166 |
1.4092 |
2.4249 |
1.0762 |
2.0781 |
2.0206 |
2.5752 |
2.0158 |
3.1400 |
| C2 |
1.3166 |
| 2.4249 |
1.4092 |
2.0781 |
1.0762 |
2.5752 |
2.0206 |
3.1400 |
2.0158 |
| N3 |
1.4092 |
2.4249 |
| 3.7349 |
2.0917 |
2.6897 |
0.9962 |
3.9772 |
0.9965 |
4.3950 |
| N4 |
2.4249 |
1.4092 |
3.7349 |
| 2.6897 |
2.0917 |
3.9772 |
0.9962 |
4.3950 |
0.9965 |
| H5 |
1.0762 |
2.0781 |
2.0917 |
2.6897 |
| 3.0364 |
2.9352 |
2.4172 |
2.3892 |
3.4574 |
| H6 |
2.0781 |
1.0762 |
2.6897 |
2.0917 |
3.0364 |
| 2.4172 |
2.9352 |
3.4574 |
2.3892 |
| H7 |
2.0206 |
2.5752 |
0.9962 |
3.9772 |
2.9352 |
2.4172 |
| 4.4348 |
1.6275 |
4.5217 |
| H8 |
2.5752 |
2.0206 |
3.9772 |
0.9962 |
2.4172 |
2.9352 |
4.4348 |
| 4.5217 |
1.6275 |
| H9 |
2.0158 |
3.1400 |
0.9965 |
4.3950 |
2.3892 |
3.4574 |
1.6275 |
4.5217 |
| 4.9784 |
| H10 |
3.1400 |
2.0158 |
4.3950 |
0.9965 |
3.4574 |
2.3892 |
4.5217 |
1.6275 |
4.9784 |
|
Maximum atom distance is 4.9784Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.616 |
|
C2 |
C1 |
N3 |
125.616 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.235 |
|
C1 |
N3 |
H7 |
113.168 |
|
C1 |
N3 |
H9 |
112.719 |
|
C2 |
C1 |
H5 |
120.235 |
|
C2 |
N4 |
H8 |
113.168 |
|
C2 |
N4 |
H10 |
112.719 |
|
N3 |
C1 |
H5 |
113.953 |
|
N4 |
C2 |
H6 |
113.953 |
|
H7 |
N3 |
H9 |
109.516 |
|
H8 |
N4 |
H10 |
109.516 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.