|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for H2NCHCHNH2 (diaminoethylene)
1A C2
1910171554
InChI=1S/C2H6N2/c3-1-2-4/h1-2H,3-4H2/b2-1+ INChIKey=
HF/daug-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 |
0.0172 |
|
0.6159 |
0.2323 |
0.0172 |
| C2 |
-0.3099 |
-0.5808 |
0.0172 |
|
-0.6159 |
-0.2323 |
0.0172 |
| N3 |
-0.3099 |
1.8415 |
-0.0928 |
|
1.7861 |
-0.5450 |
-0.0928 |
| N4 |
0.3099 |
-1.8415 |
-0.0928 |
|
-1.7861 |
0.5450 |
-0.0928 |
| H5 |
1.3853 |
0.6212 |
0.0189 |
|
0.7948 |
1.2936 |
0.0189 |
| H6 |
-1.3853 |
-0.6212 |
0.0189 |
|
-0.7948 |
-1.2936 |
0.0189 |
| H7 |
-1.3045 |
1.7931 |
-0.0654 |
|
1.6097 |
-1.5250 |
-0.0654 |
| H8 |
1.3045 |
-1.7931 |
-0.0654 |
|
-1.6097 |
1.5250 |
-0.0654 |
| H9 |
0.0109 |
2.4893 |
0.5931 |
|
2.4699 |
-0.3105 |
0.5931 |
| H10 |
-0.0109 |
-2.4893 |
0.5931 |
|
-2.4699 |
0.3105 |
0.5931 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3166 |
1.4091 |
2.4248 |
1.0762 |
2.0781 |
2.0205 |
2.5751 |
2.0158 |
3.1401 |
| C2 |
1.3166 |
| 2.4248 |
1.4091 |
2.0781 |
1.0762 |
2.5751 |
2.0205 |
3.1401 |
2.0158 |
| N3 |
1.4091 |
2.4248 |
| 3.7349 |
2.0917 |
2.6896 |
0.9962 |
3.9771 |
0.9965 |
4.3950 |
| N4 |
2.4248 |
1.4091 |
3.7349 |
| 2.6896 |
2.0917 |
3.9771 |
0.9962 |
4.3950 |
0.9965 |
| H5 |
1.0762 |
2.0781 |
2.0917 |
2.6896 |
| 3.0364 |
2.9352 |
2.4171 |
2.3893 |
3.4575 |
| H6 |
2.0781 |
1.0762 |
2.6896 |
2.0917 |
3.0364 |
| 2.4171 |
2.9352 |
3.4575 |
2.3893 |
| H7 |
2.0205 |
2.5751 |
0.9962 |
3.9771 |
2.9352 |
2.4171 |
| 4.4348 |
1.6275 |
4.5217 |
| H8 |
2.5751 |
2.0205 |
3.9771 |
0.9962 |
2.4171 |
2.9352 |
4.4348 |
| 4.5217 |
1.6275 |
| H9 |
2.0158 |
3.1401 |
0.9965 |
4.3950 |
2.3893 |
3.4575 |
1.6275 |
4.5217 |
| 4.9787 |
| H10 |
3.1401 |
2.0158 |
4.3950 |
0.9965 |
3.4575 |
2.3893 |
4.5217 |
1.6275 |
4.9787 |
|
Maximum atom distance is 4.9787Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.614 |
|
C2 |
C1 |
N3 |
125.614 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.234 |
|
C1 |
N3 |
H7 |
113.170 |
|
C1 |
N3 |
H9 |
112.726 |
|
C2 |
C1 |
H5 |
120.234 |
|
C2 |
N4 |
H8 |
113.170 |
|
C2 |
N4 |
H10 |
112.726 |
|
N3 |
C1 |
H5 |
113.956 |
|
N4 |
C2 |
H6 |
113.956 |
|
H7 |
N3 |
H9 |
109.519 |
|
H8 |
N4 |
H10 |
109.519 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.