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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=
mPW1PW91/3-21G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3125 |
0.5928 |
0.0420 |
|
0.5483 |
0.3853 |
0.0420 |
| C2 |
-0.3125 |
-0.5928 |
0.0420 |
|
-0.5483 |
-0.3853 |
0.0420 |
| N3 |
-0.3125 |
1.8489 |
-0.0896 |
|
1.8736 |
-0.0751 |
-0.0896 |
| N4 |
0.3125 |
-1.8489 |
-0.0896 |
|
-1.8736 |
0.0751 |
-0.0896 |
| H5 |
1.3991 |
0.6307 |
0.0513 |
|
0.4479 |
1.4679 |
0.0513 |
| H6 |
-1.3991 |
-0.6307 |
0.0513 |
|
-0.4479 |
-1.4679 |
0.0513 |
| H7 |
-1.3224 |
1.8406 |
-0.1869 |
|
1.9937 |
-1.0779 |
-0.1869 |
| H8 |
1.3224 |
-1.8406 |
-0.1869 |
|
-1.9937 |
1.0779 |
-0.1869 |
| H9 |
0.0344 |
2.5903 |
0.5105 |
|
2.5649 |
0.3631 |
0.5105 |
| H10 |
-0.0344 |
-2.5903 |
0.5105 |
|
-2.5649 |
-0.3631 |
0.5105 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3402 |
1.4092 |
2.4452 |
1.0873 |
2.1040 |
2.0694 |
2.6446 |
2.0704 |
3.2360 |
| C2 |
1.3402 |
| 2.4452 |
1.4092 |
2.1040 |
1.0873 |
2.6446 |
2.0694 |
3.2360 |
2.0704 |
| N3 |
1.4092 |
2.4452 |
| 3.7502 |
2.1055 |
2.7109 |
1.0146 |
4.0367 |
1.0149 |
4.4882 |
| N4 |
2.4452 |
1.4092 |
3.7502 |
| 2.7109 |
2.1055 |
4.0367 |
1.0146 |
4.4882 |
1.0149 |
| H5 |
1.0873 |
2.1040 |
2.1055 |
2.7109 |
| 3.0694 |
2.9878 |
2.4840 |
2.4317 |
3.5553 |
| H6 |
2.1040 |
1.0873 |
2.7109 |
2.1055 |
3.0694 |
| 2.4840 |
2.9878 |
3.5553 |
2.4317 |
| H7 |
2.0694 |
2.6446 |
1.0146 |
4.0367 |
2.9878 |
2.4840 |
| 4.5328 |
1.6997 |
4.6667 |
| H8 |
2.6446 |
2.0694 |
4.0367 |
1.0146 |
2.4840 |
2.9878 |
4.5328 |
| 4.6667 |
1.6997 |
| H9 |
2.0704 |
3.2360 |
1.0149 |
4.4882 |
2.4317 |
3.5553 |
1.6997 |
4.6667 |
| 5.1810 |
| H10 |
3.2360 |
2.0704 |
4.4882 |
1.0149 |
3.5553 |
2.4317 |
4.6667 |
1.6997 |
5.1810 |
|
Maximum atom distance is 5.1810Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.570 |
|
C2 |
C1 |
N3 |
125.570 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
119.796 |
|
C1 |
N3 |
H7 |
116.305 |
|
C1 |
N3 |
H9 |
116.382 |
|
C2 |
C1 |
H5 |
119.796 |
|
C2 |
N4 |
H8 |
116.305 |
|
C2 |
N4 |
H10 |
116.382 |
|
N3 |
C1 |
H5 |
114.388 |
|
N4 |
C2 |
H6 |
114.388 |
|
H7 |
N3 |
H9 |
113.757 |
|
H8 |
N4 |
H10 |
113.757 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.