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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=
B3PW91/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3116 |
0.5933 |
0.0367 |
|
0.5487 |
0.3848 |
0.0367 |
| C2 |
-0.3116 |
-0.5933 |
0.0367 |
|
-0.5487 |
-0.3848 |
0.0367 |
| N3 |
-0.3116 |
1.8497 |
-0.1107 |
|
1.8743 |
-0.0729 |
-0.1107 |
| N4 |
0.3116 |
-1.8497 |
-0.1107 |
|
-1.8743 |
0.0729 |
-0.1107 |
| H5 |
1.4008 |
0.6384 |
0.0385 |
|
0.4544 |
1.4708 |
0.0385 |
| H6 |
-1.4008 |
-0.6384 |
0.0385 |
|
-0.4544 |
-1.4708 |
0.0385 |
| H7 |
-1.3221 |
1.7837 |
-0.0637 |
|
1.9379 |
-1.0836 |
-0.0637 |
| H8 |
1.3221 |
-1.7837 |
-0.0637 |
|
-1.9379 |
1.0836 |
-0.0637 |
| H9 |
0.0047 |
2.5219 |
0.5800 |
|
2.5007 |
0.3266 |
0.5800 |
| H10 |
-0.0047 |
-2.5219 |
0.5800 |
|
-2.5007 |
-0.3266 |
0.5800 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3404 |
1.4101 |
2.4474 |
1.0901 |
2.1094 |
2.0238 |
2.5848 |
2.0270 |
3.1780 |
| C2 |
1.3404 |
| 2.4474 |
1.4101 |
2.1094 |
1.0901 |
2.5848 |
2.0238 |
3.1780 |
2.0270 |
| N3 |
1.4101 |
2.4474 |
| 3.7514 |
2.1028 |
2.7201 |
1.0137 |
3.9840 |
1.0144 |
4.4364 |
| N4 |
2.4474 |
1.4101 |
3.7514 |
| 2.7201 |
2.1028 |
3.9840 |
1.0137 |
4.4364 |
1.0144 |
| H5 |
1.0901 |
2.1094 |
2.1028 |
2.7201 |
| 3.0788 |
2.9557 |
2.4255 |
2.4062 |
3.5008 |
| H6 |
2.1094 |
1.0901 |
2.7201 |
2.1028 |
3.0788 |
| 2.4255 |
2.9557 |
3.5008 |
2.4062 |
| H7 |
2.0238 |
2.5848 |
1.0137 |
3.9840 |
2.9557 |
2.4255 |
| 4.4404 |
1.6491 |
4.5484 |
| H8 |
2.5848 |
2.0238 |
3.9840 |
1.0137 |
2.4255 |
2.9557 |
4.4404 |
| 4.5484 |
1.6491 |
| H9 |
2.0270 |
3.1780 |
1.0144 |
4.4364 |
2.4062 |
3.5008 |
1.6491 |
4.5484 |
| 5.0438 |
| H10 |
3.1780 |
2.0270 |
4.4364 |
1.0144 |
3.5008 |
2.4062 |
4.5484 |
1.6491 |
5.0438 |
|
Maximum atom distance is 5.0438Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.681 |
|
C2 |
C1 |
N3 |
125.681 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.077 |
|
C1 |
N3 |
H7 |
112.191 |
|
C1 |
N3 |
H9 |
112.421 |
|
C2 |
C1 |
H5 |
120.077 |
|
C2 |
N4 |
H8 |
112.191 |
|
C2 |
N4 |
H10 |
112.421 |
|
N3 |
C1 |
H5 |
113.885 |
|
N4 |
C2 |
H6 |
113.885 |
|
H7 |
N3 |
H9 |
108.803 |
|
H8 |
N4 |
H10 |
108.803 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.