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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=
B97D3/3-21G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3153 |
0.5978 |
0.0503 |
|
0.5526 |
0.3892 |
0.0503 |
| C2 |
-0.3153 |
-0.5978 |
0.0503 |
|
-0.5526 |
-0.3892 |
0.0503 |
| N3 |
-0.3153 |
1.8632 |
-0.1048 |
|
1.8882 |
-0.0745 |
-0.1048 |
| N4 |
0.3153 |
-1.8632 |
-0.1048 |
|
-1.8882 |
0.0745 |
-0.1048 |
| H5 |
1.4071 |
0.6395 |
0.0593 |
|
0.4543 |
1.4773 |
0.0593 |
| H6 |
-1.4071 |
-0.6395 |
0.0593 |
|
-0.4543 |
-1.4773 |
0.0593 |
| H7 |
-1.3365 |
1.8284 |
-0.1605 |
|
1.9843 |
-1.0918 |
-0.1605 |
| H8 |
1.3365 |
-1.8284 |
-0.1605 |
|
-1.9843 |
1.0918 |
-0.1605 |
| H9 |
0.0143 |
2.5936 |
0.5329 |
|
2.5705 |
0.3458 |
0.5329 |
| H10 |
-0.0143 |
-2.5936 |
0.5329 |
|
-2.5705 |
-0.3458 |
0.5329 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3518 |
1.4223 |
2.4659 |
1.0926 |
2.1208 |
2.0706 |
2.6408 |
2.0752 |
3.2445 |
| C2 |
1.3518 |
| 2.4659 |
1.4223 |
2.1208 |
1.0926 |
2.6408 |
2.0706 |
3.2445 |
2.0752 |
| N3 |
1.4223 |
2.4659 |
| 3.7794 |
2.1192 |
2.7354 |
1.0233 |
4.0447 |
1.0242 |
4.5122 |
| N4 |
2.4659 |
1.4223 |
3.7794 |
| 2.7354 |
2.1192 |
4.0447 |
1.0233 |
4.5122 |
1.0242 |
| H5 |
1.0926 |
2.1208 |
2.1192 |
2.7354 |
| 3.0912 |
2.9982 |
2.4787 |
2.4459 |
3.5634 |
| H6 |
2.1208 |
1.0926 |
2.7354 |
2.1192 |
3.0912 |
| 2.4787 |
2.9982 |
3.5634 |
2.4459 |
| H7 |
2.0706 |
2.6408 |
1.0233 |
4.0447 |
2.9982 |
2.4787 |
| 4.5296 |
1.7003 |
4.6672 |
| H8 |
2.6408 |
2.0706 |
4.0447 |
1.0233 |
2.4787 |
2.9982 |
4.5296 |
| 4.6672 |
1.7003 |
| H9 |
2.0752 |
3.2445 |
1.0242 |
4.5122 |
2.4459 |
3.5634 |
1.7003 |
4.6672 |
| 5.1873 |
| H10 |
3.2445 |
2.0752 |
4.5122 |
1.0242 |
3.5634 |
2.4459 |
4.6672 |
1.7003 |
5.1873 |
|
Maximum atom distance is 5.1873Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.458 |
|
C2 |
C1 |
N3 |
125.458 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
119.991 |
|
C1 |
N3 |
H7 |
114.718 |
|
C1 |
N3 |
H9 |
115.078 |
|
C2 |
C1 |
H5 |
119.991 |
|
C2 |
N4 |
H8 |
114.718 |
|
C2 |
N4 |
H10 |
115.078 |
|
N3 |
C1 |
H5 |
114.206 |
|
N4 |
C2 |
H6 |
114.206 |
|
H7 |
N3 |
H9 |
112.289 |
|
H8 |
N4 |
H10 |
112.289 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.