|
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=
B3LYP/daug-cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3119 |
0.5894 |
0.0359 |
|
0.6244 |
0.2341 |
0.0359 |
| C2 |
-0.3119 |
-0.5894 |
0.0359 |
|
-0.6244 |
-0.2341 |
0.0359 |
| N3 |
-0.3119 |
1.8486 |
-0.1063 |
|
1.7936 |
-0.5455 |
-0.1063 |
| N4 |
0.3119 |
-1.8486 |
-0.1063 |
|
-1.7936 |
0.5455 |
-0.1063 |
| H5 |
1.3961 |
0.6337 |
0.0383 |
|
0.8069 |
1.3037 |
0.0383 |
| H6 |
-1.3961 |
-0.6337 |
0.0383 |
|
-0.8069 |
-1.3037 |
0.0383 |
| H7 |
-1.3203 |
1.8042 |
-0.0540 |
|
1.6207 |
-1.5399 |
-0.0540 |
| H8 |
1.3203 |
-1.8042 |
-0.0540 |
|
-1.6207 |
1.5399 |
-0.0540 |
| H9 |
0.0313 |
2.5413 |
0.5447 |
|
2.5245 |
-0.2937 |
0.5447 |
| H10 |
-0.0313 |
-2.5413 |
0.5447 |
|
-2.5245 |
0.2937 |
0.5447 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3337 |
1.4125 |
2.4422 |
1.0851 |
2.1008 |
2.0366 |
2.5989 |
2.0366 |
3.1903 |
| C2 |
1.3337 |
| 2.4422 |
1.4125 |
2.1008 |
1.0851 |
2.5989 |
2.0366 |
3.1903 |
2.0366 |
| N3 |
1.4125 |
2.4422 |
| 3.7495 |
2.1010 |
2.7126 |
1.0107 |
4.0012 |
1.0107 |
4.4468 |
| N4 |
2.4422 |
1.4125 |
3.7495 |
| 2.7126 |
2.1010 |
4.0012 |
1.0107 |
4.4468 |
1.0107 |
| H5 |
1.0851 |
2.1008 |
2.1010 |
2.7126 |
| 3.0664 |
2.9593 |
2.4408 |
2.3997 |
3.5178 |
| H6 |
2.1008 |
1.0851 |
2.7126 |
2.1010 |
3.0664 |
| 2.4408 |
2.9593 |
3.5178 |
2.3997 |
| H7 |
2.0366 |
2.5989 |
1.0107 |
4.0012 |
2.9593 |
2.4408 |
| 4.4713 |
1.6518 |
4.5720 |
| H8 |
2.5989 |
2.0366 |
4.0012 |
1.0107 |
2.4408 |
2.9593 |
4.4713 |
| 4.5720 |
1.6518 |
| H9 |
2.0366 |
3.1903 |
1.0107 |
4.4468 |
2.3997 |
3.5178 |
1.6518 |
4.5720 |
| 5.0831 |
| H10 |
3.1903 |
2.0366 |
4.4468 |
1.0107 |
3.5178 |
2.3997 |
4.5720 |
1.6518 |
5.0831 |
|
Maximum atom distance is 5.0831Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.545 |
|
C2 |
C1 |
N3 |
125.545 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.229 |
|
C1 |
N3 |
H7 |
113.346 |
|
C1 |
N3 |
H9 |
113.339 |
|
C2 |
C1 |
H5 |
120.229 |
|
C2 |
N4 |
H8 |
113.346 |
|
C2 |
N4 |
H10 |
113.339 |
|
N3 |
C1 |
H5 |
113.901 |
|
N4 |
C2 |
H6 |
113.901 |
|
H7 |
N3 |
H9 |
109.606 |
|
H8 |
N4 |
H10 |
109.606 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.