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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=
B2PLYP/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3123 |
0.5925 |
0.0404 |
|
0.5475 |
0.3857 |
0.0404 |
| C2 |
-0.3123 |
-0.5925 |
0.0404 |
|
-0.5475 |
-0.3857 |
0.0404 |
| N3 |
-0.3123 |
1.8543 |
-0.1128 |
|
1.8790 |
-0.0720 |
-0.1128 |
| N4 |
0.3123 |
-1.8543 |
-0.1128 |
|
-1.8790 |
0.0720 |
-0.1128 |
| H5 |
1.3991 |
0.6382 |
0.0398 |
|
0.4536 |
1.4694 |
0.0398 |
| H6 |
-1.3991 |
-0.6382 |
0.0398 |
|
-0.4536 |
-1.4694 |
0.0398 |
| H7 |
-1.3211 |
1.7838 |
-0.0777 |
|
1.9385 |
-1.0815 |
-0.0777 |
| H8 |
1.3211 |
-1.7838 |
-0.0777 |
|
-1.9385 |
1.0815 |
-0.0777 |
| H9 |
-0.0045 |
2.5199 |
0.5846 |
|
2.4997 |
0.3185 |
0.5846 |
| H10 |
0.0045 |
-2.5199 |
0.5846 |
|
-2.4997 |
-0.3185 |
0.5846 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3395 |
1.4163 |
2.4516 |
1.0878 |
2.1080 |
2.0252 |
2.5843 |
2.0276 |
3.1745 |
| C2 |
1.3395 |
| 2.4516 |
1.4163 |
2.1080 |
1.0878 |
2.5843 |
2.0252 |
3.1745 |
2.0276 |
| N3 |
1.4163 |
2.4516 |
| 3.7608 |
2.1050 |
2.7234 |
1.0119 |
3.9881 |
1.0119 |
4.4407 |
| N4 |
2.4516 |
1.4163 |
3.7608 |
| 2.7234 |
2.1050 |
3.9881 |
1.0119 |
4.4407 |
1.0119 |
| H5 |
1.0878 |
2.1080 |
2.1050 |
2.7234 |
| 3.0756 |
2.9539 |
2.4262 |
2.4099 |
3.4950 |
| H6 |
2.1080 |
1.0878 |
2.7234 |
2.1050 |
3.0756 |
| 2.4262 |
2.9539 |
3.4950 |
2.4099 |
| H7 |
2.0252 |
2.5843 |
1.0119 |
3.9881 |
2.9539 |
2.4262 |
| 4.4395 |
1.6473 |
4.5517 |
| H8 |
2.5843 |
2.0252 |
3.9881 |
1.0119 |
2.4262 |
2.9539 |
4.4395 |
| 4.5517 |
1.6473 |
| H9 |
2.0276 |
3.1745 |
1.0119 |
4.4407 |
2.4099 |
3.4950 |
1.6473 |
4.5517 |
| 5.0398 |
| H10 |
3.1745 |
2.0276 |
4.4407 |
1.0119 |
3.4950 |
2.4099 |
4.5517 |
1.6473 |
5.0398 |
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Maximum atom distance is 5.0398Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.627 |
|
C2 |
C1 |
N3 |
125.627 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.206 |
|
C1 |
N3 |
H7 |
111.956 |
|
C1 |
N3 |
H9 |
112.168 |
|
C2 |
C1 |
H5 |
120.206 |
|
C2 |
N4 |
H8 |
111.956 |
|
C2 |
N4 |
H10 |
112.168 |
|
N3 |
C1 |
H5 |
113.771 |
|
N4 |
C2 |
H6 |
113.771 |
|
H7 |
N3 |
H9 |
108.974 |
|
H8 |
N4 |
H10 |
108.974 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.