|
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=
B3LYPultrafine/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3112 |
0.5898 |
0.0359 |
|
0.5454 |
0.3837 |
0.0359 |
| C2 |
-0.3112 |
-0.5898 |
0.0359 |
|
-0.5454 |
-0.3837 |
0.0359 |
| N3 |
-0.3112 |
1.8502 |
-0.1090 |
|
1.8747 |
-0.0732 |
-0.1090 |
| N4 |
0.3112 |
-1.8502 |
-0.1090 |
|
-1.8747 |
0.0732 |
-0.1090 |
| H5 |
1.3958 |
0.6333 |
0.0393 |
|
0.4505 |
1.4651 |
0.0393 |
| H6 |
-1.3958 |
-0.6333 |
0.0393 |
|
-0.4505 |
-1.4651 |
0.0393 |
| H7 |
-1.3195 |
1.7958 |
-0.0534 |
|
1.9491 |
-1.0802 |
-0.0534 |
| H8 |
1.3195 |
-1.7958 |
-0.0534 |
|
-1.9491 |
1.0802 |
-0.0534 |
| H9 |
0.0214 |
2.5304 |
0.5617 |
|
2.5071 |
0.3432 |
0.5617 |
| H10 |
-0.0214 |
-2.5304 |
0.5617 |
|
-2.5071 |
-0.3432 |
0.5617 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3338 |
1.4131 |
2.4443 |
1.0855 |
2.1000 |
2.0301 |
2.5915 |
2.0313 |
3.1816 |
| C2 |
1.3338 |
| 2.4443 |
1.4131 |
2.1000 |
1.0855 |
2.5915 |
2.0301 |
3.1816 |
2.0313 |
| N3 |
1.4131 |
2.4443 |
| 3.7523 |
2.1016 |
2.7140 |
1.0112 |
3.9944 |
1.0115 |
4.4410 |
| N4 |
2.4443 |
1.4131 |
3.7523 |
| 2.7140 |
2.1016 |
3.9944 |
1.0112 |
4.4410 |
1.0115 |
| H5 |
1.0855 |
2.1000 |
2.1016 |
2.7140 |
| 3.0655 |
2.9551 |
2.4321 |
2.4002 |
3.5057 |
| H6 |
2.1000 |
1.0855 |
2.7140 |
2.1016 |
3.0655 |
| 2.4321 |
2.9551 |
3.5057 |
2.4002 |
| H7 |
2.0301 |
2.5915 |
1.0112 |
3.9944 |
2.9551 |
2.4321 |
| 4.4569 |
1.6480 |
4.5584 |
| H8 |
2.5915 |
2.0301 |
3.9944 |
1.0112 |
2.4321 |
2.9551 |
4.4569 |
| 4.5584 |
1.6480 |
| H9 |
2.0313 |
3.1816 |
1.0115 |
4.4410 |
2.4002 |
3.5057 |
1.6480 |
4.5584 |
| 5.0609 |
| H10 |
3.1816 |
2.0313 |
4.4410 |
1.0115 |
3.5057 |
2.4002 |
4.5584 |
1.6480 |
5.0609 |
|
Maximum atom distance is 5.0609Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.683 |
|
C2 |
C1 |
N3 |
125.683 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.109 |
|
C1 |
N3 |
H7 |
112.680 |
|
C1 |
N3 |
H9 |
112.768 |
|
C2 |
C1 |
H5 |
120.109 |
|
C2 |
N4 |
H8 |
112.680 |
|
C2 |
N4 |
H10 |
112.768 |
|
N3 |
C1 |
H5 |
113.876 |
|
N4 |
C2 |
H6 |
113.876 |
|
H7 |
N3 |
H9 |
109.118 |
|
H8 |
N4 |
H10 |
109.118 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.