|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for H2NCHCHNH2 (diaminoethylene)
1A C2
1910171554
InChI=1S/C2H6N2/c3-1-2-4/h1-2H,3-4H2/b2-1+ INChIKey=
B3PW91/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3110 |
0.5906 |
0.0404 |
|
0.6253 |
0.2333 |
0.0404 |
| C2 |
-0.3110 |
-0.5906 |
0.0404 |
|
-0.6253 |
-0.2333 |
0.0404 |
| N3 |
-0.3110 |
1.8448 |
-0.1086 |
|
1.7903 |
-0.5432 |
-0.1086 |
| N4 |
0.3110 |
-1.8448 |
-0.1086 |
|
-1.7903 |
0.5432 |
-0.1086 |
| H5 |
1.3979 |
0.6348 |
0.0421 |
|
0.8075 |
1.3058 |
0.0421 |
| H6 |
-1.3979 |
-0.6348 |
0.0421 |
|
-0.8075 |
-1.3058 |
0.0421 |
| H7 |
-1.3204 |
1.7949 |
-0.0797 |
|
1.6122 |
-1.5381 |
-0.0797 |
| H8 |
1.3204 |
-1.7949 |
-0.0797 |
|
-1.6122 |
1.5381 |
-0.0797 |
| H9 |
0.0153 |
2.5342 |
0.5556 |
|
2.5156 |
-0.3073 |
0.5556 |
| H10 |
-0.0153 |
-2.5342 |
0.5556 |
|
-2.5156 |
0.3073 |
0.5556 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3349 |
1.4079 |
2.4400 |
1.0879 |
2.1028 |
2.0313 |
2.5930 |
2.0324 |
3.1837 |
| C2 |
1.3349 |
| 2.4400 |
1.4079 |
2.1028 |
1.0879 |
2.5930 |
2.0313 |
3.1837 |
2.0324 |
| N3 |
1.4079 |
2.4400 |
| 3.7417 |
2.0994 |
2.7116 |
1.0111 |
3.9887 |
1.0114 |
4.4390 |
| N4 |
2.4400 |
1.4079 |
3.7417 |
| 2.7116 |
2.0994 |
3.9887 |
1.0111 |
4.4390 |
1.0114 |
| H5 |
1.0879 |
2.1028 |
2.0994 |
2.7116 |
| 3.0706 |
2.9580 |
2.4339 |
2.4048 |
3.5076 |
| H6 |
2.1028 |
1.0879 |
2.7116 |
2.0994 |
3.0706 |
| 2.4339 |
2.9580 |
3.5076 |
2.4048 |
| H7 |
2.0313 |
2.5930 |
1.0111 |
3.9887 |
2.9580 |
2.4339 |
| 4.4564 |
1.6536 |
4.5659 |
| H8 |
2.5930 |
2.0313 |
3.9887 |
1.0111 |
2.4339 |
2.9580 |
4.4564 |
| 4.5659 |
1.6536 |
| H9 |
2.0324 |
3.1837 |
1.0114 |
4.4390 |
2.4048 |
3.5076 |
1.6536 |
4.5659 |
| 5.0685 |
| H10 |
3.1837 |
2.0324 |
4.4390 |
1.0114 |
3.5076 |
2.4048 |
4.5659 |
1.6536 |
5.0685 |
|
Maximum atom distance is 5.0685Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.625 |
|
C2 |
C1 |
N3 |
125.625 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.096 |
|
C1 |
N3 |
H7 |
113.202 |
|
C1 |
N3 |
H9 |
113.280 |
|
C2 |
C1 |
H5 |
120.096 |
|
C2 |
N4 |
H8 |
113.202 |
|
C2 |
N4 |
H10 |
113.280 |
|
N3 |
C1 |
H5 |
113.913 |
|
N4 |
C2 |
H6 |
113.913 |
|
H7 |
N3 |
H9 |
109.694 |
|
H8 |
N4 |
H10 |
109.694 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.