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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=
mPW1PW91/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3112 |
0.5921 |
0.0367 |
|
0.6274 |
0.2321 |
0.0367 |
| C2 |
-0.3112 |
-0.5921 |
0.0367 |
|
-0.6274 |
-0.2321 |
0.0367 |
| N3 |
-0.3112 |
1.8478 |
-0.1111 |
|
1.7921 |
-0.5474 |
-0.1111 |
| N4 |
0.3112 |
-1.8478 |
-0.1111 |
|
-1.7921 |
0.5474 |
-0.1111 |
| H5 |
1.3991 |
0.6392 |
0.0369 |
|
0.8146 |
1.3048 |
0.0369 |
| H6 |
-1.3991 |
-0.6392 |
0.0369 |
|
-0.8146 |
-1.3048 |
0.0369 |
| H7 |
-1.3214 |
1.7789 |
-0.0664 |
|
1.5932 |
-1.5403 |
-0.0664 |
| H8 |
1.3214 |
-1.7789 |
-0.0664 |
|
-1.5932 |
1.5403 |
-0.0664 |
| H9 |
-0.0014 |
2.5153 |
0.5868 |
|
2.4940 |
-0.3265 |
0.5868 |
| H10 |
0.0014 |
-2.5153 |
0.5868 |
|
-2.4940 |
0.3265 |
0.5868 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3379 |
1.4093 |
2.4444 |
1.0889 |
2.1074 |
2.0210 |
2.5793 |
2.0246 |
3.1709 |
| C2 |
1.3379 |
| 2.4444 |
1.4093 |
2.1074 |
1.0889 |
2.5793 |
2.0210 |
3.1709 |
2.0246 |
| N3 |
1.4093 |
2.4444 |
| 3.7477 |
2.0995 |
2.7185 |
1.0136 |
3.9775 |
1.0142 |
4.4296 |
| N4 |
2.4444 |
1.4093 |
3.7477 |
| 2.7185 |
2.0995 |
3.9775 |
1.0136 |
4.4296 |
1.0142 |
| H5 |
1.0889 |
2.1074 |
2.0995 |
2.7185 |
| 3.0764 |
2.9514 |
2.4215 |
2.4049 |
3.4938 |
| H6 |
2.1074 |
1.0889 |
2.7185 |
2.0995 |
3.0764 |
| 2.4215 |
2.9514 |
3.4938 |
2.4049 |
| H7 |
2.0210 |
2.5793 |
1.0136 |
3.9775 |
2.9514 |
2.4215 |
| 4.4320 |
1.6466 |
4.5405 |
| H8 |
2.5793 |
2.0210 |
3.9775 |
1.0136 |
2.4215 |
2.9514 |
4.4320 |
| 4.5405 |
1.6466 |
| H9 |
2.0246 |
3.1709 |
1.0142 |
4.4296 |
2.4049 |
3.4938 |
1.6466 |
4.5405 |
| 5.0306 |
| H10 |
3.1709 |
2.0246 |
4.4296 |
1.0142 |
3.4938 |
2.4049 |
4.5405 |
1.6466 |
5.0306 |
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Maximum atom distance is 5.0306Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.680 |
|
C2 |
C1 |
N3 |
125.680 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.200 |
|
C1 |
N3 |
H7 |
112.022 |
|
C1 |
N3 |
H9 |
112.292 |
|
C2 |
C1 |
H5 |
120.200 |
|
C2 |
N4 |
H8 |
112.022 |
|
C2 |
N4 |
H10 |
112.292 |
|
N3 |
C1 |
H5 |
113.752 |
|
N4 |
C2 |
H6 |
113.752 |
|
H7 |
N3 |
H9 |
108.594 |
|
H8 |
N4 |
H10 |
108.594 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.