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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 NH2CCNH2 (Diaminoacetylene)
1A C2
1910171554
InChI=1S/C2H4N2/c3-1-2-4/h3-4H2 INChIKey=PGAFCJWTBHYLDN-UHFFFAOYSA-N
PBEPBE/Def2TZVPP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0042 |
0.6086 |
0.0463 |
|
0.0464 |
-0.0035 |
0.6086 |
| C2 |
-0.0042 |
-0.6086 |
0.0463 |
|
0.0463 |
0.0048 |
-0.6086 |
| N3 |
-0.0042 |
1.9597 |
-0.0782 |
|
-0.0782 |
0.0030 |
1.9597 |
| N4 |
0.0042 |
-1.9597 |
-0.0782 |
|
-0.0781 |
-0.0053 |
-1.9597 |
| H5 |
-0.3474 |
2.4740 |
0.7286 |
|
0.7234 |
0.3582 |
2.4740 |
| H6 |
0.8432 |
2.3723 |
-0.4596 |
|
-0.4470 |
-0.8500 |
2.3723 |
| H7 |
0.3474 |
-2.4740 |
0.7286 |
|
0.7337 |
-0.3366 |
-2.4740 |
| H8 |
-0.8432 |
-2.3723 |
-0.4596 |
|
-0.4720 |
0.8363 |
-2.3723 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2171 |
1.3569 |
2.5712 |
2.0172 |
2.0176 |
3.1757 |
3.1400 |
| C2 |
1.2171 |
| 2.5712 |
1.3569 |
3.1757 |
3.1400 |
2.0172 |
2.0176 |
| N3 |
1.3569 |
2.5712 |
| 3.9194 |
1.0165 |
1.0167 |
4.5201 |
4.4290 |
| N4 |
2.5712 |
1.3569 |
3.9194 |
| 4.5201 |
4.4290 |
1.0165 |
1.0167 |
| H5 |
2.0172 |
3.1757 |
1.0165 |
4.5201 |
| 1.6852 |
4.9965 |
5.0144 |
| H6 |
2.0176 |
3.1400 |
1.0167 |
4.4290 |
1.6852 |
| 5.0144 |
5.0354 |
| H7 |
3.1757 |
2.0172 |
4.5201 |
1.0165 |
4.9965 |
5.0144 |
| 1.6852 |
| H8 |
3.1400 |
2.0176 |
4.4290 |
1.0167 |
5.0144 |
5.0354 |
1.6852 |
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Maximum atom distance is 5.0354Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
174.683 |
|
C2 |
C1 |
N3 |
174.683 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
115.660 |
|
C1 |
N3 |
H6 |
115.685 |
|
C2 |
N4 |
H7 |
115.660 |
|
C2 |
N4 |
H8 |
115.685 |
|
H5 |
N3 |
H6 |
111.954 |
|
H7 |
N4 |
H8 |
111.954 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.