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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=
B1B95/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3120 |
0.5913 |
0.0390 |
|
0.5465 |
0.3852 |
0.0390 |
| C2 |
-0.3120 |
-0.5913 |
0.0390 |
|
-0.5465 |
-0.3852 |
0.0390 |
| N3 |
-0.3120 |
1.8439 |
-0.1073 |
|
1.8687 |
-0.0734 |
-0.1073 |
| N4 |
0.3120 |
-1.8439 |
-0.1073 |
|
-1.8687 |
0.0734 |
-0.1073 |
| H5 |
1.3982 |
0.6364 |
0.0386 |
|
0.4522 |
1.4682 |
0.0386 |
| H6 |
-1.3982 |
-0.6364 |
0.0386 |
|
-0.4522 |
-1.4682 |
0.0386 |
| H7 |
-1.3210 |
1.7918 |
-0.0808 |
|
1.9461 |
-1.0808 |
-0.0808 |
| H8 |
1.3210 |
-1.7918 |
-0.0808 |
|
-1.9461 |
1.0808 |
-0.0808 |
| H9 |
0.0104 |
2.5317 |
0.5595 |
|
2.5096 |
0.3344 |
0.5595 |
| H10 |
-0.0104 |
-2.5317 |
0.5595 |
|
-2.5096 |
-0.3344 |
0.5595 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3371 |
1.4071 |
2.4396 |
1.0871 |
2.1053 |
2.0304 |
2.5906 |
2.0316 |
3.1825 |
| C2 |
1.3371 |
| 2.4396 |
1.4071 |
2.1053 |
1.0871 |
2.5906 |
2.0304 |
3.1825 |
2.0316 |
| N3 |
1.4071 |
2.4396 |
| 3.7403 |
2.0987 |
2.7116 |
1.0107 |
3.9857 |
1.0108 |
4.4364 |
| N4 |
2.4396 |
1.4071 |
3.7403 |
| 2.7116 |
2.0987 |
3.9857 |
1.0107 |
4.4364 |
1.0108 |
| H5 |
1.0871 |
2.1053 |
2.0987 |
2.7116 |
| 3.0725 |
2.9569 |
2.4323 |
2.4062 |
3.5061 |
| H6 |
2.1053 |
1.0871 |
2.7116 |
2.0987 |
3.0725 |
| 2.4323 |
2.9569 |
3.5061 |
2.4062 |
| H7 |
2.0304 |
2.5906 |
1.0107 |
3.9857 |
2.9569 |
2.4323 |
| 4.4522 |
1.6523 |
4.5629 |
| H8 |
2.5906 |
2.0304 |
3.9857 |
1.0107 |
2.4323 |
2.9569 |
4.4522 |
| 4.5629 |
1.6523 |
| H9 |
2.0316 |
3.1825 |
1.0108 |
4.4364 |
2.4062 |
3.5061 |
1.6523 |
4.5629 |
| 5.0635 |
| H10 |
3.1825 |
2.0316 |
4.4364 |
1.0108 |
3.5061 |
2.4062 |
4.5629 |
1.6523 |
5.0635 |
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Maximum atom distance is 5.0635Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.472 |
|
C2 |
C1 |
N3 |
125.472 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.201 |
|
C1 |
N3 |
H7 |
113.211 |
|
C1 |
N3 |
H9 |
113.311 |
|
C2 |
C1 |
H5 |
120.201 |
|
C2 |
N4 |
H8 |
113.211 |
|
C2 |
N4 |
H10 |
113.311 |
|
N3 |
C1 |
H5 |
113.963 |
|
N4 |
C2 |
H6 |
113.963 |
|
H7 |
N3 |
H9 |
109.649 |
|
H8 |
N4 |
H10 |
109.649 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.