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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=
B97D3/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3154 |
0.5971 |
0.0484 |
|
0.5517 |
0.3894 |
0.0484 |
| C2 |
-0.3154 |
-0.5971 |
0.0484 |
|
-0.5517 |
-0.3894 |
0.0484 |
| N3 |
-0.3154 |
1.8584 |
-0.1166 |
|
1.8835 |
-0.0745 |
-0.1166 |
| N4 |
0.3154 |
-1.8584 |
-0.1166 |
|
-1.8835 |
0.0745 |
-0.1166 |
| H5 |
1.4076 |
0.6465 |
0.0479 |
|
0.4606 |
1.4789 |
0.0479 |
| H6 |
-1.4076 |
-0.6465 |
0.0479 |
|
-0.4606 |
-1.4789 |
0.0479 |
| H7 |
-1.3307 |
1.7976 |
-0.0785 |
|
1.9534 |
-1.0892 |
-0.0785 |
| H8 |
1.3307 |
-1.7976 |
-0.0785 |
|
-1.9534 |
1.0892 |
-0.0785 |
| H9 |
0.0037 |
2.5521 |
0.5568 |
|
2.5306 |
0.3309 |
0.5568 |
| H10 |
-0.0037 |
-2.5521 |
0.5568 |
|
-2.5306 |
-0.3309 |
0.5568 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3506 |
1.4198 |
2.4610 |
1.0933 |
2.1250 |
2.0413 |
2.6041 |
2.0439 |
3.2059 |
| C2 |
1.3506 |
| 2.4610 |
1.4198 |
2.1250 |
1.0933 |
2.6041 |
2.0413 |
3.2059 |
2.0439 |
| N3 |
1.4198 |
2.4610 |
| 3.7699 |
2.1130 |
2.7375 |
1.0178 |
4.0096 |
1.0182 |
4.4725 |
| N4 |
2.4610 |
1.4198 |
3.7699 |
| 2.7375 |
2.1130 |
4.0096 |
1.0178 |
4.4725 |
1.0182 |
| H5 |
1.0933 |
2.1250 |
2.1130 |
2.7375 |
| 3.0979 |
2.9731 |
2.4485 |
2.4211 |
3.5329 |
| H6 |
2.1250 |
1.0933 |
2.7375 |
2.1130 |
3.0979 |
| 2.4485 |
2.9731 |
3.5329 |
2.4211 |
| H7 |
2.0413 |
2.6041 |
1.0178 |
4.0096 |
2.9731 |
2.4485 |
| 4.4731 |
1.6593 |
4.5918 |
| H8 |
2.6041 |
2.0413 |
4.0096 |
1.0178 |
2.4485 |
2.9731 |
4.4731 |
| 4.5918 |
1.6593 |
| H9 |
2.0439 |
3.2059 |
1.0182 |
4.4725 |
2.4211 |
3.5329 |
1.6593 |
4.5918 |
| 5.1042 |
| H10 |
3.2059 |
2.0439 |
4.4725 |
1.0182 |
3.5329 |
2.4211 |
4.5918 |
1.6593 |
5.1042 |
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Maximum atom distance is 5.1042Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.304 |
|
C2 |
C1 |
N3 |
125.304 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.431 |
|
C1 |
N3 |
H7 |
112.694 |
|
C1 |
N3 |
H9 |
112.901 |
|
C2 |
C1 |
H5 |
120.431 |
|
C2 |
N4 |
H8 |
112.694 |
|
C2 |
N4 |
H10 |
112.901 |
|
N3 |
C1 |
H5 |
113.811 |
|
N4 |
C2 |
H6 |
113.811 |
|
H7 |
N3 |
H9 |
109.177 |
|
H8 |
N4 |
H10 |
109.177 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.