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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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Geometry for H2NCHCHNH2 (diaminoethylene)
1A C2
1910171554
InChI=1S/C2H6N2/c3-1-2-4/h1-2H,3-4H2/b2-1+ INChIKey=
B3PW91/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3108 |
0.5901 |
0.0354 |
|
0.6248 |
0.2333 |
0.0354 |
| C2 |
-0.3108 |
-0.5901 |
0.0354 |
|
-0.6248 |
-0.2333 |
0.0354 |
| N3 |
-0.3108 |
1.8453 |
-0.1091 |
|
1.7909 |
-0.5427 |
-0.1091 |
| N4 |
0.3108 |
-1.8453 |
-0.1091 |
|
-1.7909 |
0.5427 |
-0.1091 |
| H5 |
1.3968 |
0.6323 |
0.0374 |
|
0.8046 |
1.3052 |
0.0374 |
| H6 |
-1.3968 |
-0.6323 |
0.0374 |
|
-0.8046 |
-1.3052 |
0.0374 |
| H7 |
-1.3180 |
1.7884 |
-0.0458 |
|
1.6065 |
-1.5345 |
-0.0458 |
| H8 |
1.3180 |
-1.7884 |
-0.0458 |
|
-1.6065 |
1.5345 |
-0.0458 |
| H9 |
0.0243 |
2.5254 |
0.5597 |
|
2.5080 |
-0.2967 |
0.5597 |
| H10 |
-0.0243 |
-2.5254 |
0.5597 |
|
-2.5080 |
0.2967 |
0.5597 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3338 |
1.4082 |
2.4397 |
1.0869 |
2.1000 |
2.0237 |
2.5842 |
2.0254 |
3.1770 |
| C2 |
1.3338 |
| 2.4397 |
1.4082 |
2.1000 |
1.0869 |
2.5842 |
2.0237 |
3.1770 |
2.0254 |
| N3 |
1.4082 |
2.4397 |
| 3.7426 |
2.0998 |
2.7091 |
1.0107 |
3.9826 |
1.0110 |
4.4309 |
| N4 |
2.4397 |
1.4082 |
3.7426 |
| 2.7091 |
2.0998 |
3.9826 |
1.0107 |
4.4309 |
1.0110 |
| H5 |
1.0869 |
2.1000 |
2.0998 |
2.7091 |
| 3.0665 |
2.9519 |
2.4234 |
2.3959 |
3.5019 |
| H6 |
2.1000 |
1.0869 |
2.7091 |
2.0998 |
3.0665 |
| 2.4234 |
2.9519 |
3.5019 |
2.3959 |
| H7 |
2.0237 |
2.5842 |
1.0107 |
3.9826 |
2.9519 |
2.4234 |
| 4.4432 |
1.6466 |
4.5441 |
| H8 |
2.5842 |
2.0237 |
3.9826 |
1.0107 |
2.4234 |
2.9519 |
4.4432 |
| 4.5441 |
1.6466 |
| H9 |
2.0254 |
3.1770 |
1.0110 |
4.4309 |
2.3959 |
3.5019 |
1.6466 |
4.5441 |
| 5.0510 |
| H10 |
3.1770 |
2.0254 |
4.4309 |
1.0110 |
3.5019 |
2.3959 |
4.5441 |
1.6466 |
5.0510 |
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Maximum atom distance is 5.0510Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.660 |
|
C2 |
C1 |
N3 |
125.660 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.003 |
|
C1 |
N3 |
H7 |
112.534 |
|
C1 |
N3 |
H9 |
112.667 |
|
C2 |
C1 |
H5 |
120.003 |
|
C2 |
N4 |
H8 |
112.534 |
|
C2 |
N4 |
H10 |
112.667 |
|
N3 |
C1 |
H5 |
113.995 |
|
N4 |
C2 |
H6 |
113.995 |
|
H7 |
N3 |
H9 |
109.069 |
|
H8 |
N4 |
H10 |
109.069 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.