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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=FULL/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3123 |
0.5860 |
0.0248 |
|
0.6216 |
0.2338 |
0.0248 |
| C2 |
-0.3123 |
-0.5860 |
0.0248 |
|
-0.6216 |
-0.2338 |
0.0248 |
| N3 |
-0.3123 |
1.8457 |
-0.1047 |
|
1.7896 |
-0.5489 |
-0.1047 |
| N4 |
0.3123 |
-1.8457 |
-0.1047 |
|
-1.7896 |
0.5489 |
-0.1047 |
| H5 |
1.3896 |
0.6232 |
0.0274 |
|
0.7980 |
1.2971 |
0.0274 |
| H6 |
-1.3896 |
-0.6232 |
0.0274 |
|
-0.7980 |
-1.2971 |
0.0274 |
| H7 |
-1.3150 |
1.7693 |
-0.0479 |
|
1.5839 |
-1.5332 |
-0.0479 |
| H8 |
1.3150 |
-1.7693 |
-0.0479 |
|
-1.5839 |
1.5332 |
-0.0479 |
| H9 |
-0.0011 |
2.4896 |
0.6049 |
|
2.4685 |
-0.3237 |
0.6049 |
| H10 |
0.0011 |
-2.4896 |
0.6049 |
|
-2.4685 |
0.3237 |
0.6049 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3281 |
1.4120 |
2.4352 |
1.0779 |
2.0877 |
2.0134 |
2.5609 |
2.0145 |
3.1453 |
| C2 |
1.3281 |
| 2.4352 |
1.4120 |
2.0877 |
1.0779 |
2.5609 |
2.0134 |
3.1453 |
2.0145 |
| N3 |
1.4120 |
2.4352 |
| 3.7438 |
2.0997 |
2.6969 |
1.0072 |
3.9648 |
1.0076 |
4.4042 |
| N4 |
2.4352 |
1.4120 |
3.7438 |
| 2.6969 |
2.0997 |
3.9648 |
1.0072 |
4.4042 |
1.0076 |
| H5 |
1.0779 |
2.0877 |
2.0997 |
2.6969 |
| 3.0458 |
2.9384 |
2.3948 |
2.3982 |
3.4570 |
| H6 |
2.0877 |
1.0779 |
2.6969 |
2.0997 |
3.0458 |
| 2.3948 |
2.9384 |
3.4570 |
2.3982 |
| H7 |
2.0134 |
2.5609 |
1.0072 |
3.9648 |
2.9384 |
2.3948 |
| 4.4089 |
1.6345 |
4.5051 |
| H8 |
2.5609 |
2.0134 |
3.9648 |
1.0072 |
2.3948 |
2.9384 |
4.4089 |
| 4.5051 |
1.6345 |
| H9 |
2.0145 |
3.1453 |
1.0076 |
4.4042 |
2.3982 |
3.4570 |
1.6345 |
4.5051 |
| 4.9792 |
| H10 |
3.1453 |
2.0145 |
4.4042 |
1.0076 |
3.4570 |
2.3982 |
4.5051 |
1.6345 |
4.9792 |
|
Maximum atom distance is 4.9792Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.396 |
|
C2 |
C1 |
N3 |
125.396 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.028 |
|
C1 |
N3 |
H7 |
111.565 |
|
C1 |
N3 |
H9 |
111.646 |
|
C2 |
C1 |
H5 |
120.028 |
|
C2 |
N4 |
H8 |
111.565 |
|
C2 |
N4 |
H10 |
111.646 |
|
N3 |
C1 |
H5 |
114.308 |
|
N4 |
C2 |
H6 |
114.308 |
|
H7 |
N3 |
H9 |
108.438 |
|
H8 |
N4 |
H10 |
108.438 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.