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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=
HSEh1PBE/6-311G**
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3105 |
0.5912 |
0.0373 |
|
0.5468 |
0.3834 |
0.0373 |
C2 |
-0.3105 |
-0.5912 |
0.0373 |
|
-0.5468 |
-0.3834 |
0.0373 |
N3 |
-0.3105 |
1.8453 |
-0.1100 |
|
1.8698 |
-0.0726 |
-0.1100 |
N4 |
0.3105 |
-1.8453 |
-0.1100 |
|
-1.8698 |
0.0726 |
-0.1100 |
H5 |
1.3987 |
0.6325 |
0.0389 |
|
0.4489 |
1.4680 |
0.0389 |
H6 |
-1.3987 |
-0.6325 |
0.0389 |
|
-0.4489 |
-1.4680 |
0.0389 |
H7 |
-1.3194 |
1.7820 |
-0.0664 |
|
1.9357 |
-1.0813 |
-0.0664 |
H8 |
1.3194 |
-1.7820 |
-0.0664 |
|
-1.9357 |
1.0813 |
-0.0664 |
H9 |
0.0090 |
2.5198 |
0.5735 |
|
2.4981 |
0.3303 |
0.5735 |
H10 |
-0.0090 |
-2.5198 |
0.5735 |
|
-2.4981 |
-0.3303 |
0.5735 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.3356 |
1.4072 |
2.4409 |
1.0890 |
2.1021 |
2.0213 |
2.5808 |
2.0244 |
3.1730 |
C2 |
1.3356 |
| 2.4409 |
1.4072 |
2.1021 |
1.0890 |
2.5808 |
2.0213 |
3.1730 |
2.0244 |
N3 |
1.4072 |
2.4409 |
| 3.7425 |
2.1011 |
2.7103 |
1.0118 |
3.9769 |
1.0121 |
4.4286 |
N4 |
2.4409 |
1.4072 |
3.7425 |
| 2.7103 |
2.1011 |
3.9769 |
1.0118 |
4.4286 |
1.0121 |
H5 |
1.0890 |
2.1021 |
2.1011 |
2.7103 |
| 3.0702 |
2.9531 |
2.4181 |
2.4040 |
3.4935 |
H6 |
2.1021 |
1.0890 |
2.7103 |
2.1011 |
3.0702 |
| 2.4181 |
2.9531 |
3.4935 |
2.4040 |
H7 |
2.0213 |
2.5808 |
1.0118 |
3.9769 |
2.9531 |
2.4181 |
| 4.4345 |
1.6488 |
4.5423 |
H8 |
2.5808 |
2.0213 |
3.9769 |
1.0118 |
2.4181 |
2.9531 |
4.4345 |
| 4.5423 |
1.6488 |
H9 |
2.0244 |
3.1730 |
1.0121 |
4.4286 |
2.4040 |
3.4935 |
1.6488 |
4.5423 |
| 5.0397 |
H10 |
3.1730 |
2.0244 |
4.4286 |
1.0121 |
3.4935 |
2.4040 |
4.5423 |
1.6488 |
5.0397 |
|
Maximum atom distance is 5.0397Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N4 |
125.714 |
|
C2 |
C1 |
N3 |
125.714 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
119.885 |
|
C1 |
N3 |
H7 |
112.321 |
C1 |
N3 |
H9 |
112.579 |
|
C2 |
C1 |
H5 |
119.885 |
C2 |
N4 |
H8 |
112.321 |
|
C2 |
N4 |
H10 |
112.579 |
N3 |
C1 |
H5 |
114.041 |
|
N4 |
C2 |
H6 |
114.041 |
H7 |
N3 |
H9 |
109.109 |
|
H8 |
N4 |
H10 |
109.109 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.