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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=
CCD/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3138 |
0.5878 |
0.0236 |
|
0.5423 |
0.3873 |
0.0236 |
| C2 |
-0.3138 |
-0.5878 |
0.0236 |
|
-0.5423 |
-0.3873 |
0.0236 |
| N3 |
-0.3138 |
1.8540 |
-0.1068 |
|
1.8790 |
-0.0713 |
-0.1068 |
| N4 |
0.3138 |
-1.8540 |
-0.1068 |
|
-1.8790 |
0.0713 |
-0.1068 |
| H5 |
1.3991 |
0.6318 |
0.0241 |
|
0.4455 |
1.4691 |
0.0241 |
| H6 |
-1.3991 |
-0.6318 |
0.0241 |
|
-0.4455 |
-1.4691 |
0.0241 |
| H7 |
-1.3196 |
1.7714 |
-0.0338 |
|
1.9273 |
-1.0793 |
-0.0338 |
| H8 |
1.3196 |
-1.7714 |
-0.0338 |
|
-1.9273 |
1.0793 |
-0.0338 |
| H9 |
-0.0043 |
2.4908 |
0.6160 |
|
2.4704 |
0.3181 |
0.6160 |
| H10 |
0.0043 |
-2.4908 |
0.6160 |
|
-2.4704 |
-0.3181 |
0.6160 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3327 |
1.4192 |
2.4453 |
1.0861 |
2.1028 |
2.0180 |
2.5653 |
2.0182 |
3.1503 |
| C2 |
1.3327 |
| 2.4453 |
1.4192 |
2.1028 |
1.0861 |
2.5653 |
2.0180 |
3.1503 |
2.0182 |
| N3 |
1.4192 |
2.4453 |
| 3.7607 |
2.1083 |
2.7155 |
1.0118 |
3.9770 |
1.0118 |
4.4159 |
| N4 |
2.4453 |
1.4192 |
3.7607 |
| 2.7155 |
2.1083 |
3.9770 |
1.0118 |
4.4159 |
1.0118 |
| H5 |
1.0861 |
2.1028 |
2.1083 |
2.7155 |
| 3.0702 |
2.9484 |
2.4052 |
2.4032 |
3.4708 |
| H6 |
2.1028 |
1.0861 |
2.7155 |
2.1083 |
3.0702 |
| 2.4052 |
2.9484 |
3.4708 |
2.4032 |
| H7 |
2.0180 |
2.5653 |
1.0118 |
3.9770 |
2.9484 |
2.4052 |
| 4.4178 |
1.6340 |
4.5101 |
| H8 |
2.5653 |
2.0180 |
3.9770 |
1.0118 |
2.4052 |
2.9484 |
4.4178 |
| 4.5101 |
1.6340 |
| H9 |
2.0182 |
3.1503 |
1.0118 |
4.4159 |
2.4032 |
3.4708 |
1.6340 |
4.5101 |
| 4.9816 |
| H10 |
3.1503 |
2.0182 |
4.4159 |
1.0118 |
3.4708 |
2.4032 |
4.5101 |
1.6340 |
4.9816 |
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Maximum atom distance is 4.9816Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.360 |
|
C2 |
C1 |
N3 |
125.360 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.420 |
|
C1 |
N3 |
H7 |
111.112 |
|
C1 |
N3 |
H9 |
111.133 |
|
C2 |
C1 |
H5 |
120.420 |
|
C2 |
N4 |
H8 |
111.112 |
|
C2 |
N4 |
H10 |
111.133 |
|
N3 |
C1 |
H5 |
113.942 |
|
N4 |
C2 |
H6 |
113.942 |
|
H7 |
N3 |
H9 |
107.697 |
|
H8 |
N4 |
H10 |
107.697 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.