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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=
wB97X-D/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3108 |
0.5896 |
0.0355 |
|
0.6245 |
0.2330 |
0.0355 |
| C2 |
-0.3108 |
-0.5896 |
0.0355 |
|
-0.6245 |
-0.2330 |
0.0355 |
| N3 |
-0.3108 |
1.8492 |
-0.1081 |
|
1.7943 |
-0.5445 |
-0.1081 |
| N4 |
0.3108 |
-1.8492 |
-0.1081 |
|
-1.7943 |
0.5445 |
-0.1081 |
| H5 |
1.3989 |
0.6356 |
0.0341 |
|
0.8091 |
1.3062 |
0.0341 |
| H6 |
-1.3989 |
-0.6356 |
0.0341 |
|
-0.8091 |
-1.3062 |
0.0341 |
| H7 |
-1.3197 |
1.7869 |
-0.0755 |
|
1.6037 |
-1.5372 |
-0.0755 |
| H8 |
1.3197 |
-1.7869 |
-0.0755 |
|
-1.6037 |
1.5372 |
-0.0755 |
| H9 |
0.0027 |
2.5151 |
0.5854 |
|
2.4948 |
-0.3187 |
0.5854 |
| H10 |
-0.0027 |
-2.5151 |
0.5854 |
|
-2.4948 |
0.3187 |
0.5854 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3330 |
1.4120 |
2.4430 |
1.0890 |
2.1034 |
2.0260 |
2.5842 |
2.0260 |
3.1685 |
| C2 |
1.3330 |
| 2.4430 |
1.4120 |
2.1034 |
1.0890 |
2.5842 |
2.0260 |
3.1685 |
2.0260 |
| N3 |
1.4120 |
2.4430 |
| 3.7502 |
2.1015 |
2.7163 |
1.0113 |
3.9851 |
1.0113 |
4.4297 |
| N4 |
2.4430 |
1.4120 |
3.7502 |
| 2.7163 |
2.1015 |
3.9851 |
1.0113 |
4.4297 |
1.0113 |
| H5 |
1.0890 |
2.1034 |
2.1015 |
2.7163 |
| 3.0730 |
2.9543 |
2.4263 |
2.4053 |
3.4921 |
| H6 |
2.1034 |
1.0890 |
2.7163 |
2.1015 |
3.0730 |
| 2.4263 |
2.9543 |
3.4921 |
2.4053 |
| H7 |
2.0260 |
2.5842 |
1.0113 |
3.9851 |
2.9543 |
2.4263 |
| 4.4428 |
1.6479 |
4.5474 |
| H8 |
2.5842 |
2.0260 |
3.9851 |
1.0113 |
2.4263 |
2.9543 |
4.4428 |
| 4.5474 |
1.6479 |
| H9 |
2.0260 |
3.1685 |
1.0113 |
4.4297 |
2.4053 |
3.4921 |
1.6479 |
4.5474 |
| 5.0301 |
| H10 |
3.1685 |
2.0260 |
4.4297 |
1.0113 |
3.4921 |
2.4053 |
4.5474 |
1.6479 |
5.0301 |
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Maximum atom distance is 5.0301Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.717 |
|
C2 |
C1 |
N3 |
125.717 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.220 |
|
C1 |
N3 |
H7 |
112.397 |
|
C1 |
N3 |
H9 |
112.403 |
|
C2 |
C1 |
H5 |
120.220 |
|
C2 |
N4 |
H8 |
112.397 |
|
C2 |
N4 |
H10 |
112.403 |
|
N3 |
C1 |
H5 |
113.708 |
|
N4 |
C2 |
H6 |
113.708 |
|
H7 |
N3 |
H9 |
109.125 |
|
H8 |
N4 |
H10 |
109.125 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.