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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 |
0.3117 |
0.5891 |
0.0321 |
|
0.5444 |
0.3845 |
0.0321 |
| C2 |
-0.3117 |
-0.5891 |
0.0321 |
|
-0.5444 |
-0.3845 |
0.0321 |
| N3 |
-0.3117 |
1.8481 |
-0.1065 |
|
1.8728 |
-0.0726 |
-0.1065 |
| N4 |
0.3117 |
-1.8481 |
-0.1065 |
|
-1.8728 |
0.0726 |
-0.1065 |
| H5 |
1.3990 |
0.6317 |
0.0321 |
|
0.4475 |
1.4683 |
0.0321 |
| H6 |
-1.3990 |
-0.6317 |
0.0321 |
|
-0.4475 |
-1.4683 |
0.0321 |
| H7 |
-1.3202 |
1.7860 |
-0.0588 |
|
1.9403 |
-1.0807 |
-0.0588 |
| H8 |
1.3202 |
-1.7860 |
-0.0588 |
|
-1.9403 |
1.0807 |
-0.0588 |
| H9 |
0.0129 |
2.5170 |
0.5792 |
|
2.4947 |
0.3349 |
0.5792 |
| H10 |
-0.0129 |
-2.5170 |
0.5792 |
|
-2.4947 |
-0.3349 |
0.5792 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3330 |
1.4116 |
2.4412 |
1.0882 |
2.1016 |
2.0258 |
2.5820 |
2.0262 |
3.1706 |
| C2 |
1.3330 |
| 2.4412 |
1.4116 |
2.1016 |
1.0882 |
2.5820 |
2.0258 |
3.1706 |
2.0262 |
| N3 |
1.4116 |
2.4412 |
| 3.7484 |
2.1036 |
2.7113 |
1.0115 |
3.9840 |
1.0114 |
4.4287 |
| N4 |
2.4412 |
1.4116 |
3.7484 |
| 2.7113 |
2.1036 |
3.9840 |
1.0115 |
4.4287 |
1.0114 |
| H5 |
1.0882 |
2.1016 |
2.1036 |
2.7113 |
| 3.0700 |
2.9554 |
2.4207 |
2.4031 |
3.4939 |
| H6 |
2.1016 |
1.0882 |
2.7113 |
2.1036 |
3.0700 |
| 2.4207 |
2.9554 |
3.4939 |
2.4031 |
| H7 |
2.0258 |
2.5820 |
1.0115 |
3.9840 |
2.9554 |
2.4207 |
| 4.4419 |
1.6488 |
4.5423 |
| H8 |
2.5820 |
2.0258 |
3.9840 |
1.0115 |
2.4207 |
2.9554 |
4.4419 |
| 4.5423 |
1.6488 |
| H9 |
2.0262 |
3.1706 |
1.0114 |
4.4287 |
2.4031 |
3.4939 |
1.6488 |
4.5423 |
| 5.0341 |
| H10 |
3.1706 |
2.0262 |
4.4287 |
1.0114 |
3.4939 |
2.4031 |
4.5423 |
1.6488 |
5.0341 |
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Maximum atom distance is 5.0341Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.580 |
|
C2 |
C1 |
N3 |
125.580 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.124 |
|
C1 |
N3 |
H7 |
112.389 |
|
C1 |
N3 |
H9 |
112.432 |
|
C2 |
C1 |
H5 |
120.124 |
|
C2 |
N4 |
H8 |
112.389 |
|
C2 |
N4 |
H10 |
112.432 |
|
N3 |
C1 |
H5 |
113.974 |
|
N4 |
C2 |
H6 |
113.974 |
|
H7 |
N3 |
H9 |
109.181 |
|
H8 |
N4 |
H10 |
109.181 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.