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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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Geometry for H2NCHCHNH2 (diaminoethylene)
1A C2
1910171554
InChI=1S/C2H6N2/c3-1-2-4/h1-2H,3-4H2/b2-1+ INChIKey=
B3LYP/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3120 |
0.5951 |
0.0339 |
|
0.6302 |
0.2332 |
0.0339 |
| C2 |
-0.3120 |
-0.5951 |
0.0339 |
|
-0.6302 |
-0.2332 |
0.0339 |
| N3 |
-0.3120 |
1.8581 |
-0.1141 |
|
1.8028 |
-0.5475 |
-0.1141 |
| N4 |
0.3120 |
-1.8581 |
-0.1141 |
|
-1.8028 |
0.5475 |
-0.1141 |
| H5 |
1.4086 |
0.6396 |
0.0382 |
|
0.8147 |
1.3151 |
0.0382 |
| H6 |
-1.4086 |
-0.6396 |
0.0382 |
|
-0.8147 |
-1.3151 |
0.0382 |
| H7 |
-1.3271 |
1.7875 |
-0.0348 |
|
1.6028 |
-1.5452 |
-0.0348 |
| H8 |
1.3271 |
-1.7875 |
-0.0348 |
|
-1.6028 |
1.5452 |
-0.0348 |
| H9 |
0.0088 |
2.5231 |
0.5920 |
|
2.5034 |
-0.3145 |
0.5920 |
| H10 |
-0.0088 |
-2.5231 |
0.5920 |
|
-2.5034 |
0.3145 |
0.5920 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3439 |
1.4165 |
2.4577 |
1.0974 |
2.1178 |
2.0282 |
2.5908 |
2.0299 |
3.1839 |
| C2 |
1.3439 |
| 2.4577 |
1.4165 |
2.1178 |
1.0974 |
2.5908 |
2.0282 |
3.1839 |
2.0299 |
| N3 |
1.4165 |
2.4577 |
| 3.7682 |
2.1139 |
2.7320 |
1.0206 |
3.9980 |
1.0216 |
4.4480 |
| N4 |
2.4577 |
1.4165 |
3.7682 |
| 2.7320 |
2.1139 |
3.9980 |
1.0206 |
4.4480 |
1.0216 |
| H5 |
1.0974 |
2.1178 |
2.1139 |
2.7320 |
| 3.0939 |
2.9677 |
2.4295 |
2.4112 |
3.5097 |
| H6 |
2.1178 |
1.0974 |
2.7320 |
2.1139 |
3.0939 |
| 2.4295 |
2.9677 |
3.5097 |
2.4112 |
| H7 |
2.0282 |
2.5908 |
1.0206 |
3.9980 |
2.9677 |
2.4295 |
| 4.4526 |
1.6488 |
4.5510 |
| H8 |
2.5908 |
2.0282 |
3.9980 |
1.0206 |
2.4295 |
2.9677 |
4.4526 |
| 4.5510 |
1.6488 |
| H9 |
2.0299 |
3.1839 |
1.0216 |
4.4480 |
2.4112 |
3.5097 |
1.6488 |
4.5510 |
| 5.0462 |
| H10 |
3.1839 |
2.0299 |
4.4480 |
1.0216 |
3.5097 |
2.4112 |
4.5510 |
1.6488 |
5.0462 |
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Maximum atom distance is 5.0462Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.807 |
|
C2 |
C1 |
N3 |
125.807 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
119.990 |
|
C1 |
N3 |
H7 |
111.619 |
|
C1 |
N3 |
H9 |
111.706 |
|
C2 |
C1 |
H5 |
119.990 |
|
C2 |
N4 |
H8 |
111.619 |
|
C2 |
N4 |
H10 |
111.706 |
|
N3 |
C1 |
H5 |
113.862 |
|
N4 |
C2 |
H6 |
113.862 |
|
H7 |
N3 |
H9 |
107.677 |
|
H8 |
N4 |
H10 |
107.677 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.