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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=
mPW1PW91/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3124 |
0.5924 |
0.0391 |
|
0.5475 |
0.3856 |
0.0391 |
| C2 |
-0.3124 |
-0.5924 |
0.0391 |
|
-0.5475 |
-0.3856 |
0.0391 |
| N3 |
-0.3124 |
1.8463 |
-0.1072 |
|
1.8711 |
-0.0736 |
-0.1072 |
| N4 |
0.3124 |
-1.8463 |
-0.1072 |
|
-1.8711 |
0.0736 |
-0.1072 |
| H5 |
1.3996 |
0.6385 |
0.0388 |
|
0.4542 |
1.4697 |
0.0388 |
| H6 |
-1.3996 |
-0.6385 |
0.0388 |
|
-0.4542 |
-1.4697 |
0.0388 |
| H7 |
-1.3220 |
1.7954 |
-0.0826 |
|
1.9497 |
-1.0815 |
-0.0826 |
| H8 |
1.3220 |
-1.7954 |
-0.0826 |
|
-1.9497 |
1.0815 |
-0.0826 |
| H9 |
0.0109 |
2.5350 |
0.5593 |
|
2.5128 |
0.3350 |
0.5593 |
| H10 |
-0.0109 |
-2.5350 |
0.5593 |
|
-2.5128 |
-0.3350 |
0.5593 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3394 |
1.4085 |
2.4430 |
1.0882 |
2.1085 |
2.0331 |
2.5953 |
2.0336 |
3.1868 |
| C2 |
1.3394 |
| 2.4430 |
1.4085 |
2.1085 |
1.0882 |
2.5953 |
2.0331 |
3.1868 |
2.0336 |
| N3 |
1.4085 |
2.4430 |
| 3.7450 |
2.1002 |
2.7161 |
1.0112 |
3.9917 |
1.0114 |
4.4419 |
| N4 |
2.4430 |
1.4085 |
3.7450 |
| 2.7161 |
2.1002 |
3.9917 |
1.0112 |
4.4419 |
1.0114 |
| H5 |
1.0882 |
2.1085 |
2.1002 |
2.7161 |
| 3.0766 |
2.9598 |
2.4381 |
2.4075 |
3.5116 |
| H6 |
2.1085 |
1.0882 |
2.7161 |
2.1002 |
3.0766 |
| 2.4381 |
2.9598 |
3.5116 |
2.4075 |
| H7 |
2.0331 |
2.5953 |
1.0112 |
3.9917 |
2.9598 |
2.4381 |
| 4.4592 |
1.6540 |
4.5699 |
| H8 |
2.5953 |
2.0331 |
3.9917 |
1.0112 |
2.4381 |
2.9598 |
4.4592 |
| 4.5699 |
1.6540 |
| H9 |
2.0336 |
3.1868 |
1.0114 |
4.4419 |
2.4075 |
3.5116 |
1.6540 |
4.5699 |
| 5.0701 |
| H10 |
3.1868 |
2.0336 |
4.4419 |
1.0114 |
3.5116 |
2.4075 |
4.5699 |
1.6540 |
5.0701 |
|
Maximum atom distance is 5.0701Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.489 |
|
C2 |
C1 |
N3 |
125.489 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.233 |
|
C1 |
N3 |
H7 |
113.299 |
|
C1 |
N3 |
H9 |
113.332 |
|
C2 |
C1 |
H5 |
120.233 |
|
C2 |
N4 |
H8 |
113.299 |
|
C2 |
N4 |
H10 |
113.332 |
|
N3 |
C1 |
H5 |
113.916 |
|
N4 |
C2 |
H6 |
113.916 |
|
H7 |
N3 |
H9 |
109.716 |
|
H8 |
N4 |
H10 |
109.716 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.