|
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(T)/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3166 |
0.5953 |
0.0381 |
|
0.5493 |
0.3909 |
0.0381 |
| C2 |
-0.3166 |
-0.5953 |
0.0381 |
|
-0.5493 |
-0.3909 |
0.0381 |
| N3 |
-0.3166 |
1.8631 |
-0.1145 |
|
1.8884 |
-0.0729 |
-0.1145 |
| N4 |
0.3166 |
-1.8631 |
-0.1145 |
|
-1.8884 |
0.0729 |
-0.1145 |
| H5 |
1.4090 |
0.6413 |
0.0337 |
|
0.4537 |
1.4801 |
0.0337 |
| H6 |
-1.4090 |
-0.6413 |
0.0337 |
|
-0.4537 |
-1.4801 |
0.0337 |
| H7 |
-1.3266 |
1.7724 |
-0.0633 |
|
1.9291 |
-1.0862 |
-0.0633 |
| H8 |
1.3266 |
-1.7724 |
-0.0633 |
|
-1.9291 |
1.0862 |
-0.0633 |
| H9 |
-0.0124 |
2.5143 |
0.6024 |
|
2.4948 |
0.3129 |
0.6024 |
| H10 |
0.0124 |
-2.5143 |
0.6024 |
|
-2.4948 |
-0.3129 |
0.6024 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3484 |
1.4253 |
2.4631 |
1.0934 |
2.1229 |
2.0238 |
2.5761 |
2.0271 |
3.1749 |
| C2 |
1.3484 |
| 2.4631 |
1.4253 |
2.1229 |
1.0934 |
2.5761 |
2.0238 |
3.1749 |
2.0271 |
| N3 |
1.4253 |
2.4631 |
| 3.7796 |
2.1195 |
2.7363 |
1.0154 |
3.9899 |
1.0152 |
4.4479 |
| N4 |
2.4631 |
1.4253 |
3.7796 |
| 2.7363 |
2.1195 |
3.9899 |
1.0154 |
4.4479 |
1.0152 |
| H5 |
1.0934 |
2.1229 |
2.1195 |
2.7363 |
| 3.0962 |
2.9618 |
2.4171 |
2.4191 |
3.4974 |
| H6 |
2.1229 |
1.0934 |
2.7363 |
2.1195 |
3.0962 |
| 2.4171 |
2.9618 |
3.4974 |
2.4191 |
| H7 |
2.0238 |
2.5761 |
1.0154 |
3.9899 |
2.9618 |
2.4171 |
| 4.4278 |
1.6494 |
4.5400 |
| H8 |
2.5761 |
2.0238 |
3.9899 |
1.0154 |
2.4171 |
2.9618 |
4.4278 |
| 4.5400 |
1.6494 |
| H9 |
2.0271 |
3.1749 |
1.0152 |
4.4479 |
2.4191 |
3.4974 |
1.6494 |
4.5400 |
| 5.0286 |
| H10 |
3.1749 |
2.0271 |
4.4479 |
1.0152 |
3.4974 |
2.4191 |
4.5400 |
1.6494 |
5.0286 |
|
Maximum atom distance is 5.0286Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.225 |
|
C2 |
C1 |
N3 |
125.225 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.419 |
|
C1 |
N3 |
H7 |
110.916 |
|
C1 |
N3 |
H9 |
111.213 |
|
C2 |
C1 |
H5 |
120.419 |
|
C2 |
N4 |
H8 |
110.916 |
|
C2 |
N4 |
H10 |
111.213 |
|
N3 |
C1 |
H5 |
113.947 |
|
N4 |
C2 |
H6 |
113.947 |
|
H7 |
N3 |
H9 |
108.640 |
|
H8 |
N4 |
H10 |
108.640 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.