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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=
QCISD/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3164 |
0.5908 |
0.0289 |
|
0.5445 |
0.3907 |
0.0289 |
| C2 |
-0.3164 |
-0.5908 |
0.0289 |
|
-0.5445 |
-0.3907 |
0.0289 |
| N3 |
-0.3164 |
1.8572 |
-0.1093 |
|
1.8826 |
-0.0714 |
-0.1093 |
| N4 |
0.3164 |
-1.8572 |
-0.1093 |
|
-1.8826 |
0.0714 |
-0.1093 |
| H5 |
1.4009 |
0.6359 |
0.0282 |
|
0.4477 |
1.4718 |
0.0282 |
| H6 |
-1.4009 |
-0.6359 |
0.0282 |
|
-0.4477 |
-1.4718 |
0.0282 |
| H7 |
-1.3238 |
1.7688 |
-0.0543 |
|
1.9264 |
-1.0817 |
-0.0543 |
| H8 |
1.3238 |
-1.7688 |
-0.0543 |
|
-1.9264 |
1.0817 |
-0.0543 |
| H9 |
-0.0198 |
2.4972 |
0.6179 |
|
2.4785 |
0.3061 |
0.6179 |
| H10 |
0.0198 |
-2.4972 |
0.6179 |
|
-2.4785 |
-0.3061 |
0.6179 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3404 |
1.4224 |
2.4519 |
1.0854 |
2.1104 |
2.0211 |
2.5670 |
2.0235 |
3.1577 |
| C2 |
1.3404 |
| 2.4519 |
1.4224 |
2.1104 |
1.0854 |
2.5670 |
2.0211 |
3.1577 |
2.0235 |
| N3 |
1.4224 |
2.4519 |
| 3.7679 |
2.1118 |
2.7222 |
1.0128 |
3.9801 |
1.0131 |
4.4275 |
| N4 |
2.4519 |
1.4224 |
3.7679 |
| 2.7222 |
2.1118 |
3.9801 |
1.0128 |
4.4275 |
1.0131 |
| H5 |
1.0854 |
2.1104 |
2.1118 |
2.7222 |
| 3.0768 |
2.9520 |
2.4073 |
2.4147 |
3.4744 |
| H6 |
2.1104 |
1.0854 |
2.7222 |
2.1118 |
3.0768 |
| 2.4073 |
2.9520 |
3.4744 |
2.4147 |
| H7 |
2.0211 |
2.5670 |
1.0128 |
3.9801 |
2.9520 |
2.4073 |
| 4.4187 |
1.6379 |
4.5229 |
| H8 |
2.5670 |
2.0211 |
3.9801 |
1.0128 |
2.4073 |
2.9520 |
4.4187 |
| 4.5229 |
1.6379 |
| H9 |
2.0235 |
3.1577 |
1.0131 |
4.4275 |
2.4147 |
3.4744 |
1.6379 |
4.5229 |
| 4.9946 |
| H10 |
3.1577 |
2.0235 |
4.4275 |
1.0131 |
3.4744 |
2.4147 |
4.5229 |
1.6379 |
4.9946 |
|
Maximum atom distance is 4.9946Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.093 |
|
C2 |
C1 |
N3 |
125.093 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.545 |
|
C1 |
N3 |
H7 |
111.068 |
|
C1 |
N3 |
H9 |
111.256 |
|
C2 |
C1 |
H5 |
120.545 |
|
C2 |
N4 |
H8 |
111.068 |
|
C2 |
N4 |
H10 |
111.256 |
|
N3 |
C1 |
H5 |
114.045 |
|
N4 |
C2 |
H6 |
114.045 |
|
H7 |
N3 |
H9 |
107.895 |
|
H8 |
N4 |
H10 |
107.895 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.