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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=
HSEh1PBE/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 |
0.5927 |
0.0401 |
|
0.5478 |
0.3857 |
0.0401 |
| C2 |
-0.3124 |
-0.5927 |
0.0401 |
|
-0.5478 |
-0.3857 |
0.0401 |
| N3 |
-0.3124 |
1.8458 |
-0.1079 |
|
1.8706 |
-0.0735 |
-0.1079 |
| N4 |
0.3124 |
-1.8458 |
-0.1079 |
|
-1.8706 |
0.0735 |
-0.1079 |
| H5 |
1.4010 |
0.6380 |
0.0406 |
|
0.4534 |
1.4711 |
0.0406 |
| H6 |
-1.4010 |
-0.6380 |
0.0406 |
|
-0.4534 |
-1.4711 |
0.0406 |
| H7 |
-1.3230 |
1.7932 |
-0.0864 |
|
1.9478 |
-1.0826 |
-0.0864 |
| H8 |
1.3230 |
-1.7932 |
-0.0864 |
|
-1.9478 |
1.0826 |
-0.0864 |
| H9 |
0.0081 |
2.5356 |
0.5602 |
|
2.5137 |
0.3326 |
0.5602 |
| H10 |
-0.0081 |
-2.5356 |
0.5602 |
|
-2.5137 |
-0.3326 |
0.5602 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3399 |
1.4080 |
2.4429 |
1.0896 |
2.1095 |
2.0327 |
2.5942 |
2.0342 |
3.1874 |
| C2 |
1.3399 |
| 2.4429 |
1.4080 |
2.1095 |
1.0896 |
2.5942 |
2.0327 |
3.1874 |
2.0342 |
| N3 |
1.4080 |
2.4429 |
| 3.7440 |
2.1015 |
2.7159 |
1.0123 |
3.9896 |
1.0124 |
4.4425 |
| N4 |
2.4429 |
1.4080 |
3.7440 |
| 2.7159 |
2.1015 |
3.9896 |
1.0123 |
4.4425 |
1.0124 |
| H5 |
1.0896 |
2.1095 |
2.1015 |
2.7159 |
| 3.0788 |
2.9616 |
2.4357 |
2.4107 |
3.5110 |
| H6 |
2.1095 |
1.0896 |
2.7159 |
2.1015 |
3.0788 |
| 2.4357 |
2.9616 |
3.5110 |
2.4107 |
| H7 |
2.0327 |
2.5942 |
1.0123 |
3.9896 |
2.9616 |
2.4357 |
| 4.4569 |
1.6556 |
4.5701 |
| H8 |
2.5942 |
2.0327 |
3.9896 |
1.0123 |
2.4357 |
2.9616 |
4.4569 |
| 4.5701 |
1.6556 |
| H9 |
2.0342 |
3.1874 |
1.0124 |
4.4425 |
2.4107 |
3.5110 |
1.6556 |
4.5701 |
| 5.0713 |
| H10 |
3.1874 |
2.0342 |
4.4425 |
1.0124 |
3.5110 |
2.4107 |
4.5701 |
1.6556 |
5.0713 |
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Maximum atom distance is 5.0713Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.485 |
|
C2 |
C1 |
N3 |
125.485 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.172 |
|
C1 |
N3 |
H7 |
113.238 |
|
C1 |
N3 |
H9 |
113.370 |
|
C2 |
C1 |
H5 |
120.172 |
|
C2 |
N4 |
H8 |
113.238 |
|
C2 |
N4 |
H10 |
113.370 |
|
N3 |
C1 |
H5 |
113.976 |
|
N4 |
C2 |
H6 |
113.976 |
|
H7 |
N3 |
H9 |
109.717 |
|
H8 |
N4 |
H10 |
109.717 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.