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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=
QCISD(T)=FULL/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3176 |
0.5984 |
0.0292 |
|
0.5522 |
0.3925 |
0.0292 |
| C2 |
-0.3176 |
-0.5984 |
0.0292 |
|
-0.5522 |
-0.3925 |
0.0292 |
| N3 |
-0.3176 |
1.8705 |
-0.1174 |
|
1.8959 |
-0.0722 |
-0.1174 |
| N4 |
0.3176 |
-1.8705 |
-0.1174 |
|
-1.8959 |
0.0722 |
-0.1174 |
| H5 |
1.4174 |
0.6402 |
0.0277 |
|
0.4509 |
1.4884 |
0.0277 |
| H6 |
-1.4174 |
-0.6402 |
0.0277 |
|
-0.4509 |
-1.4884 |
0.0277 |
| H7 |
-1.3314 |
1.7613 |
-0.0214 |
|
1.9192 |
-1.0916 |
-0.0214 |
| H8 |
1.3314 |
-1.7613 |
-0.0214 |
|
-1.9192 |
1.0916 |
-0.0214 |
| H9 |
-0.0231 |
2.4941 |
0.6403 |
|
2.4760 |
0.3007 |
0.6403 |
| H10 |
0.0231 |
-2.4941 |
0.6403 |
|
-2.4760 |
-0.3007 |
0.6403 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3549 |
1.4294 |
2.4733 |
1.1006 |
2.1317 |
2.0184 |
2.5688 |
2.0207 |
3.1661 |
| C2 |
1.3549 |
| 2.4733 |
1.4294 |
2.1317 |
1.1006 |
2.5688 |
2.0184 |
3.1661 |
2.0207 |
| N3 |
1.4294 |
2.4733 |
| 3.7945 |
2.1318 |
2.7449 |
1.0242 |
3.9898 |
1.0246 |
4.4430 |
| N4 |
2.4733 |
1.4294 |
3.7945 |
| 2.7449 |
2.1318 |
3.9898 |
1.0242 |
4.4430 |
1.0246 |
| H5 |
1.1006 |
2.1317 |
2.1318 |
2.7449 |
| 3.1105 |
2.9690 |
2.4036 |
2.4264 |
3.4847 |
| H6 |
2.1317 |
1.1006 |
2.7449 |
2.1318 |
3.1105 |
| 2.4036 |
2.9690 |
3.4847 |
2.4264 |
| H7 |
2.0184 |
2.5688 |
1.0242 |
3.9898 |
2.9690 |
2.4036 |
| 4.4158 |
1.6390 |
4.5146 |
| H8 |
2.5688 |
2.0184 |
3.9898 |
1.0242 |
2.4036 |
2.9690 |
4.4158 |
| 4.5146 |
1.6390 |
| H9 |
2.0207 |
3.1661 |
1.0246 |
4.4430 |
2.4264 |
3.4847 |
1.6390 |
4.5146 |
| 4.9884 |
| H10 |
3.1661 |
2.0207 |
4.4430 |
1.0246 |
3.4847 |
2.4264 |
4.5146 |
1.6390 |
4.9884 |
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Maximum atom distance is 4.9884Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.298 |
|
C2 |
C1 |
N3 |
125.298 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.130 |
|
C1 |
N3 |
H7 |
109.596 |
|
C1 |
N3 |
H9 |
109.761 |
|
C2 |
C1 |
H5 |
120.130 |
|
C2 |
N4 |
H8 |
109.596 |
|
C2 |
N4 |
H10 |
109.761 |
|
N3 |
C1 |
H5 |
114.211 |
|
N4 |
C2 |
H6 |
114.211 |
|
H7 |
N3 |
H9 |
106.262 |
|
H8 |
N4 |
H10 |
106.262 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.