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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=
B3LYP/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3117 |
0.5903 |
0.0407 |
|
0.5456 |
0.3846 |
0.0407 |
| C2 |
-0.3117 |
-0.5903 |
0.0407 |
|
-0.5456 |
-0.3846 |
0.0407 |
| N3 |
-0.3117 |
1.8495 |
-0.1085 |
|
1.8742 |
-0.0729 |
-0.1085 |
| N4 |
0.3117 |
-1.8495 |
-0.1085 |
|
-1.8742 |
0.0729 |
-0.1085 |
| H5 |
1.3975 |
0.6355 |
0.0440 |
|
0.4518 |
1.4672 |
0.0440 |
| H6 |
-1.3975 |
-0.6355 |
0.0440 |
|
-0.4518 |
-1.4672 |
0.0440 |
| H7 |
-1.3221 |
1.8017 |
-0.0851 |
|
1.9558 |
-1.0811 |
-0.0851 |
| H8 |
1.3221 |
-1.8017 |
-0.0851 |
|
-1.9558 |
1.0811 |
-0.0851 |
| H9 |
0.0138 |
2.5397 |
0.5564 |
|
2.5171 |
0.3381 |
0.5564 |
| H10 |
-0.0138 |
-2.5397 |
0.5564 |
|
-2.5171 |
-0.3381 |
0.5564 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3351 |
1.4130 |
2.4444 |
1.0867 |
2.1033 |
2.0378 |
2.5996 |
2.0383 |
3.1888 |
| C2 |
1.3351 |
| 2.4444 |
1.4130 |
2.1033 |
1.0867 |
2.5996 |
2.0378 |
3.1888 |
2.0383 |
| N3 |
1.4130 |
2.4444 |
| 3.7513 |
2.1020 |
2.7162 |
1.0118 |
4.0002 |
1.0120 |
4.4493 |
| N4 |
2.4444 |
1.4130 |
3.7513 |
| 2.7162 |
2.1020 |
4.0002 |
1.0118 |
4.4493 |
1.0120 |
| H5 |
1.0867 |
2.1033 |
2.1020 |
2.7162 |
| 3.0704 |
2.9619 |
2.4418 |
2.4089 |
3.5122 |
| H6 |
2.1033 |
1.0867 |
2.7162 |
2.1020 |
3.0704 |
| 2.4418 |
2.9619 |
3.5122 |
2.4089 |
| H7 |
2.0378 |
2.5996 |
1.0118 |
4.0002 |
2.9619 |
2.4418 |
| 4.4694 |
1.6554 |
4.5793 |
| H8 |
2.5996 |
2.0378 |
4.0002 |
1.0118 |
2.4418 |
2.9619 |
4.4694 |
| 4.5793 |
1.6554 |
| H9 |
2.0383 |
3.1888 |
1.0120 |
4.4493 |
2.4089 |
3.5122 |
1.6554 |
4.5793 |
| 5.0794 |
| H10 |
3.1888 |
2.0383 |
4.4493 |
1.0120 |
3.5122 |
2.4089 |
4.5793 |
1.6554 |
5.0794 |
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Maximum atom distance is 5.0794Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.592 |
|
C2 |
C1 |
N3 |
125.592 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.223 |
|
C1 |
N3 |
H7 |
113.327 |
|
C1 |
N3 |
H9 |
113.353 |
|
C2 |
C1 |
H5 |
120.223 |
|
C2 |
N4 |
H8 |
113.327 |
|
C2 |
N4 |
H10 |
113.353 |
|
N3 |
C1 |
H5 |
113.831 |
|
N4 |
C2 |
H6 |
113.831 |
|
H7 |
N3 |
H9 |
109.766 |
|
H8 |
N4 |
H10 |
109.766 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.