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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=
MP2/SDD
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3260 |
0.6044 |
0.0574 |
|
0.5566 |
0.4022 |
0.0574 |
| C2 |
-0.3260 |
-0.6044 |
0.0574 |
|
-0.5566 |
-0.4022 |
0.0574 |
| N3 |
-0.3260 |
1.8823 |
-0.0980 |
|
1.9087 |
-0.0772 |
-0.0980 |
| N4 |
0.3260 |
-1.8823 |
-0.0980 |
|
-1.9087 |
0.0772 |
-0.0980 |
| H5 |
1.4205 |
0.6505 |
0.0592 |
|
0.4592 |
1.4933 |
0.0592 |
| H6 |
-1.4205 |
-0.6505 |
0.0592 |
|
-0.4592 |
-1.4933 |
0.0592 |
| H7 |
-1.3365 |
1.8586 |
-0.2301 |
|
2.0174 |
-1.0821 |
-0.2301 |
| H8 |
1.3365 |
-1.8586 |
-0.2301 |
|
-2.0174 |
1.0821 |
-0.2301 |
| H9 |
-0.0078 |
2.6327 |
0.5129 |
|
2.6111 |
0.3363 |
0.5129 |
| H10 |
0.0078 |
-2.6327 |
0.5129 |
|
-2.6111 |
-0.3363 |
0.5129 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3733 |
1.4430 |
2.4915 |
1.0955 |
2.1505 |
2.1023 |
2.6777 |
2.1055 |
3.2844 |
| C2 |
1.3733 |
| 2.4915 |
1.4430 |
2.1505 |
1.0955 |
2.6777 |
2.1023 |
3.2844 |
2.1055 |
| N3 |
1.4430 |
2.4915 |
| 3.8206 |
2.1429 |
2.7636 |
1.0194 |
4.0958 |
1.0186 |
4.5683 |
| N4 |
2.4915 |
1.4430 |
3.8206 |
| 2.7636 |
2.1429 |
4.0958 |
1.0194 |
4.5683 |
1.0186 |
| H5 |
1.0955 |
2.1505 |
2.1429 |
2.7636 |
| 3.1246 |
3.0239 |
2.5271 |
2.4849 |
3.6028 |
| H6 |
2.1505 |
1.0955 |
2.7636 |
2.1429 |
3.1246 |
| 2.5271 |
3.0239 |
3.6028 |
2.4849 |
| H7 |
2.1023 |
2.6777 |
1.0194 |
4.0958 |
3.0239 |
2.5271 |
| 4.5785 |
1.7078 |
4.7467 |
| H8 |
2.6777 |
2.1023 |
4.0958 |
1.0194 |
2.5271 |
3.0239 |
4.5785 |
| 4.7467 |
1.7078 |
| H9 |
2.1055 |
3.2844 |
1.0186 |
4.5683 |
2.4849 |
3.6028 |
1.7078 |
4.7467 |
| 5.2653 |
| H10 |
3.2844 |
2.1055 |
4.5683 |
1.0186 |
3.6028 |
2.4849 |
4.7467 |
1.7078 |
5.2653 |
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Maximum atom distance is 5.2653Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
124.401 |
|
C2 |
C1 |
N3 |
124.401 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.754 |
|
C1 |
N3 |
H7 |
116.187 |
|
C1 |
N3 |
H9 |
116.532 |
|
C2 |
C1 |
H5 |
120.754 |
|
C2 |
N4 |
H8 |
116.187 |
|
C2 |
N4 |
H10 |
116.532 |
|
N3 |
C1 |
H5 |
114.474 |
|
N4 |
C2 |
H6 |
114.474 |
|
H7 |
N3 |
H9 |
113.853 |
|
H8 |
N4 |
H10 |
113.853 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.