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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=
CCD/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3161 |
0.5950 |
0.0237 |
|
0.5490 |
0.3906 |
0.0237 |
| C2 |
-0.3161 |
-0.5950 |
0.0237 |
|
-0.5490 |
-0.3906 |
0.0237 |
| N3 |
-0.3161 |
1.8671 |
-0.1123 |
|
1.8923 |
-0.0713 |
-0.1123 |
| N4 |
0.3161 |
-1.8671 |
-0.1123 |
|
-1.8923 |
0.0713 |
-0.1123 |
| H5 |
1.4148 |
0.6366 |
0.0220 |
|
0.4478 |
1.4854 |
0.0220 |
| H6 |
-1.4148 |
-0.6366 |
0.0220 |
|
-0.4478 |
-1.4854 |
0.0220 |
| H7 |
-1.3289 |
1.7648 |
-0.0225 |
|
1.9222 |
-1.0888 |
-0.0225 |
| H8 |
1.3289 |
-1.7648 |
-0.0225 |
|
-1.9222 |
1.0888 |
-0.0225 |
| H9 |
-0.0196 |
2.4877 |
0.6444 |
|
2.4692 |
0.3032 |
0.6444 |
| H10 |
0.0196 |
-2.4877 |
0.6444 |
|
-2.4692 |
-0.3032 |
0.6444 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3476 |
1.4270 |
2.4659 |
1.0994 |
2.1244 |
2.0191 |
2.5684 |
2.0199 |
3.1585 |
| C2 |
1.3476 |
| 2.4659 |
1.4270 |
2.1244 |
1.0994 |
2.5684 |
2.0191 |
3.1585 |
2.0199 |
| N3 |
1.4270 |
2.4659 |
| 3.7873 |
2.1279 |
2.7375 |
1.0219 |
3.9881 |
1.0226 |
4.4327 |
| N4 |
2.4659 |
1.4270 |
3.7873 |
| 2.7375 |
2.1279 |
3.9881 |
1.0219 |
4.4327 |
1.0226 |
| H5 |
1.0994 |
2.1244 |
2.1279 |
2.7375 |
| 3.1028 |
2.9669 |
2.4034 |
2.4230 |
3.4778 |
| H6 |
2.1244 |
1.0994 |
2.7375 |
2.1279 |
3.1028 |
| 2.4034 |
2.9669 |
3.4778 |
2.4230 |
| H7 |
2.0191 |
2.5684 |
1.0219 |
3.9881 |
2.9669 |
2.4034 |
| 4.4184 |
1.6376 |
4.5107 |
| H8 |
2.5684 |
2.0191 |
3.9881 |
1.0219 |
2.4034 |
2.9669 |
4.4184 |
| 4.5107 |
1.6376 |
| H9 |
2.0199 |
3.1585 |
1.0226 |
4.4327 |
2.4230 |
3.4778 |
1.6376 |
4.5107 |
| 4.9755 |
| H10 |
3.1585 |
2.0199 |
4.4327 |
1.0226 |
3.4778 |
2.4230 |
4.5107 |
1.6376 |
4.9755 |
|
Maximum atom distance is 4.9755Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.403 |
|
C2 |
C1 |
N3 |
125.403 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.150 |
|
C1 |
N3 |
H7 |
109.968 |
|
C1 |
N3 |
H9 |
109.994 |
|
C2 |
C1 |
H5 |
120.150 |
|
C2 |
N4 |
H8 |
109.968 |
|
C2 |
N4 |
H10 |
109.994 |
|
N3 |
C1 |
H5 |
114.133 |
|
N4 |
C2 |
H6 |
114.133 |
|
H7 |
N3 |
H9 |
106.447 |
|
H8 |
N4 |
H10 |
106.447 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.