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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=
B1B95/6-31G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3142 |
0.5929 |
0.0496 |
|
0.5487 |
0.3863 |
0.0496 |
| C2 |
-0.3142 |
-0.5929 |
0.0496 |
|
-0.5487 |
-0.3863 |
0.0496 |
| N3 |
-0.3142 |
1.8378 |
-0.0738 |
|
1.8627 |
-0.0809 |
-0.0738 |
| N4 |
0.3142 |
-1.8378 |
-0.0738 |
|
-1.8627 |
0.0809 |
-0.0738 |
| H5 |
1.3995 |
0.6361 |
0.0624 |
|
0.4552 |
1.4684 |
0.0624 |
| H6 |
-1.3995 |
-0.6361 |
0.0624 |
|
-0.4552 |
-1.4684 |
0.0624 |
| H7 |
-1.3007 |
1.8697 |
-0.2578 |
|
2.0183 |
-1.0555 |
-0.2578 |
| H8 |
1.3007 |
-1.8697 |
-0.2578 |
|
-2.0183 |
1.0555 |
-0.2578 |
| H9 |
0.0671 |
2.6273 |
0.4144 |
|
2.5981 |
0.3967 |
0.4144 |
| H10 |
-0.0671 |
-2.6273 |
0.4144 |
|
-2.5981 |
-0.3967 |
0.4144 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3421 |
1.4000 |
2.4338 |
1.0862 |
2.1090 |
2.0815 |
2.6706 |
2.0815 |
3.2632 |
| C2 |
1.3421 |
| 2.4338 |
1.4000 |
2.1090 |
1.0862 |
2.6706 |
2.0815 |
3.2632 |
2.0815 |
| N3 |
1.4000 |
2.4338 |
| 3.7289 |
2.0975 |
2.7049 |
1.0040 |
4.0481 |
1.0035 |
4.4985 |
| N4 |
2.4338 |
1.4000 |
3.7289 |
| 2.7049 |
2.0975 |
4.0481 |
1.0040 |
4.4985 |
1.0035 |
| H5 |
1.0862 |
2.1090 |
2.0975 |
2.7049 |
| 3.0746 |
2.9859 |
2.5281 |
2.4216 |
3.5951 |
| H6 |
2.1090 |
1.0862 |
2.7049 |
2.0975 |
3.0746 |
| 2.5281 |
2.9859 |
3.5951 |
2.4216 |
| H7 |
2.0815 |
2.6706 |
1.0040 |
4.0481 |
2.9859 |
2.5281 |
| 4.5553 |
1.7020 |
4.7113 |
| H8 |
2.6706 |
2.0815 |
4.0481 |
1.0040 |
2.5281 |
2.9859 |
4.5553 |
| 4.7113 |
1.7020 |
| H9 |
2.0815 |
3.2632 |
1.0035 |
4.4985 |
2.4216 |
3.5951 |
1.7020 |
4.7113 |
| 5.2563 |
| H10 |
3.2632 |
2.0815 |
4.4985 |
1.0035 |
3.5951 |
2.4216 |
4.7113 |
1.7020 |
5.2563 |
|
Maximum atom distance is 5.2563Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.131 |
|
C2 |
C1 |
N3 |
125.131 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.200 |
|
C1 |
N3 |
H7 |
119.045 |
|
C1 |
N3 |
H9 |
119.084 |
|
C2 |
C1 |
H5 |
120.200 |
|
C2 |
N4 |
H8 |
119.045 |
|
C2 |
N4 |
H10 |
119.084 |
|
N3 |
C1 |
H5 |
114.470 |
|
N4 |
C2 |
H6 |
114.470 |
|
H7 |
N3 |
H9 |
115.949 |
|
H8 |
N4 |
H10 |
115.949 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.