|
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=
QCISD/3-21G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3195 |
0.5933 |
0.0353 |
|
0.6296 |
0.2401 |
0.0353 |
| C2 |
-0.3195 |
-0.5933 |
0.0353 |
|
-0.6296 |
-0.2401 |
0.0353 |
| N3 |
-0.3195 |
1.8792 |
-0.1002 |
|
1.8221 |
-0.5599 |
-0.1002 |
| N4 |
0.3195 |
-1.8792 |
-0.1002 |
|
-1.8221 |
0.5599 |
-0.1002 |
| H5 |
1.4107 |
0.6386 |
0.0413 |
|
0.8156 |
1.3163 |
0.0413 |
| H6 |
-1.4107 |
-0.6386 |
0.0413 |
|
-0.8156 |
-1.3163 |
0.0413 |
| H7 |
-1.3392 |
1.8201 |
-0.1578 |
|
1.6316 |
-1.5633 |
-0.1578 |
| H8 |
1.3392 |
-1.8201 |
-0.1578 |
|
-1.6316 |
1.5633 |
-0.1578 |
| H9 |
-0.0273 |
2.5584 |
0.6062 |
|
2.5334 |
-0.3579 |
0.6062 |
| H10 |
0.0273 |
-2.5584 |
0.6062 |
|
-2.5334 |
0.3579 |
0.6062 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3477 |
1.4423 |
2.4762 |
1.0922 |
2.1239 |
2.0721 |
2.6270 |
2.0755 |
3.2162 |
| C2 |
1.3477 |
| 2.4762 |
1.4423 |
2.1239 |
1.0922 |
2.6270 |
2.0721 |
3.2162 |
2.0755 |
| N3 |
1.4423 |
2.4762 |
| 3.8123 |
2.1338 |
2.7477 |
1.0230 |
4.0545 |
1.0226 |
4.5068 |
| N4 |
2.4762 |
1.4423 |
3.8123 |
| 2.7477 |
2.1338 |
4.0545 |
1.0230 |
4.5068 |
1.0226 |
| H5 |
1.0922 |
2.1239 |
2.1338 |
2.7477 |
| 3.0970 |
2.9996 |
2.4677 |
2.4643 |
3.5289 |
| H6 |
2.1239 |
1.0922 |
2.7477 |
2.1338 |
3.0970 |
| 2.4677 |
2.9996 |
3.5289 |
2.4643 |
| H7 |
2.0721 |
2.6270 |
1.0230 |
4.0545 |
2.9996 |
2.4677 |
| 4.5193 |
1.6882 |
4.6499 |
| H8 |
2.6270 |
2.0721 |
4.0545 |
1.0230 |
2.4677 |
2.9996 |
4.5193 |
| 4.6499 |
1.6882 |
| H9 |
2.0755 |
3.2162 |
1.0226 |
4.5068 |
2.4643 |
3.5289 |
1.6882 |
4.6499 |
| 5.1170 |
| H10 |
3.2162 |
2.0755 |
4.5068 |
1.0226 |
3.5289 |
2.4643 |
4.6499 |
1.6882 |
5.1170 |
|
Maximum atom distance is 5.1170Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.092 |
|
C2 |
C1 |
N3 |
125.092 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.681 |
|
C1 |
N3 |
H7 |
113.290 |
|
C1 |
N3 |
H9 |
113.619 |
|
C2 |
C1 |
H5 |
120.681 |
|
C2 |
N4 |
H8 |
113.290 |
|
C2 |
N4 |
H10 |
113.619 |
|
N3 |
C1 |
H5 |
113.967 |
|
N4 |
C2 |
H6 |
113.967 |
|
H7 |
N3 |
H9 |
111.234 |
|
H8 |
N4 |
H10 |
111.234 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.