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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=
CCSD(T)=FULL/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3175 |
0.5983 |
0.0290 |
|
0.6347 |
0.2366 |
0.0290 |
| C2 |
-0.3175 |
-0.5983 |
0.0290 |
|
-0.6347 |
-0.2366 |
0.0290 |
| N3 |
-0.3175 |
1.8703 |
-0.1172 |
|
1.8128 |
-0.5591 |
-0.1172 |
| N4 |
0.3175 |
-1.8703 |
-0.1172 |
|
-1.8128 |
0.5591 |
-0.1172 |
| H5 |
1.4172 |
0.6401 |
0.0274 |
|
0.8197 |
1.3215 |
0.0274 |
| H6 |
-1.4172 |
-0.6401 |
0.0274 |
|
-0.8197 |
-1.3215 |
0.0274 |
| H7 |
-1.3312 |
1.7613 |
-0.0211 |
|
1.5723 |
-1.5499 |
-0.0211 |
| H8 |
1.3312 |
-1.7613 |
-0.0211 |
|
-1.5723 |
1.5499 |
-0.0211 |
| H9 |
-0.0229 |
2.4937 |
0.6406 |
|
2.4694 |
-0.3485 |
0.6406 |
| H10 |
0.0229 |
-2.4937 |
0.6406 |
|
-2.4694 |
0.3485 |
0.6406 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3547 |
1.4292 |
2.4730 |
1.1005 |
2.1314 |
2.0183 |
2.5687 |
2.0205 |
3.1657 |
| C2 |
1.3547 |
| 2.4730 |
1.4292 |
2.1314 |
1.1005 |
2.5687 |
2.0183 |
3.1657 |
2.0205 |
| N3 |
1.4292 |
2.4730 |
| 3.7941 |
2.1316 |
2.7445 |
1.0241 |
3.9895 |
1.0245 |
4.4424 |
| N4 |
2.4730 |
1.4292 |
3.7941 |
| 2.7445 |
2.1316 |
3.9895 |
1.0241 |
4.4424 |
1.0245 |
| H5 |
1.1005 |
2.1314 |
2.1316 |
2.7445 |
| 3.1101 |
2.9688 |
2.4034 |
2.4261 |
3.4844 |
| H6 |
2.1314 |
1.1005 |
2.7445 |
2.1316 |
3.1101 |
| 2.4034 |
2.9688 |
3.4844 |
2.4261 |
| H7 |
2.0183 |
2.5687 |
1.0241 |
3.9895 |
2.9688 |
2.4034 |
| 4.4157 |
1.6389 |
4.5141 |
| H8 |
2.5687 |
2.0183 |
3.9895 |
1.0241 |
2.4034 |
2.9688 |
4.4157 |
| 4.5141 |
1.6389 |
| H9 |
2.0205 |
3.1657 |
1.0245 |
4.4424 |
2.4261 |
3.4844 |
1.6389 |
4.5141 |
| 4.9877 |
| H10 |
3.1657 |
2.0205 |
4.4424 |
1.0245 |
3.4844 |
2.4261 |
4.5141 |
1.6389 |
4.9877 |
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Maximum atom distance is 4.9877Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.303 |
|
C2 |
C1 |
N3 |
125.303 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.126 |
|
C1 |
N3 |
H7 |
109.605 |
|
C1 |
N3 |
H9 |
109.763 |
|
C2 |
C1 |
H5 |
120.126 |
|
C2 |
N4 |
H8 |
109.605 |
|
C2 |
N4 |
H10 |
109.763 |
|
N3 |
C1 |
H5 |
114.212 |
|
N4 |
C2 |
H6 |
114.212 |
|
H7 |
N3 |
H9 |
106.260 |
|
H8 |
N4 |
H10 |
106.260 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.