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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
CCSD(T)/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0135 |
0.6056 |
0.0006 |
|
0.6057 |
0.0006 |
0.0044 |
| C2 |
-0.0135 |
-0.6056 |
0.0006 |
|
-0.6057 |
0.0006 |
-0.0044 |
| N3 |
-0.0135 |
1.9727 |
-0.0619 |
|
1.9723 |
-0.0619 |
-0.0433 |
| N4 |
0.0135 |
-1.9727 |
-0.0619 |
|
-1.9723 |
-0.0619 |
0.0433 |
| H5 |
-0.3023 |
2.4032 |
0.8046 |
|
2.3984 |
0.8046 |
-0.3385 |
| H6 |
0.8609 |
2.3697 |
-0.3745 |
|
2.3824 |
-0.3745 |
0.8251 |
| H7 |
0.3023 |
-2.4032 |
0.8046 |
|
-2.3984 |
0.8046 |
0.3385 |
| H8 |
-0.8609 |
-2.3697 |
-0.3745 |
|
-2.3824 |
-0.3745 |
-0.8251 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2114 |
1.3688 |
2.5790 |
1.9944 |
1.9927 |
3.1277 |
3.1236 |
| C2 |
1.2114 |
| 2.5790 |
1.3688 |
3.1277 |
3.1236 |
1.9944 |
1.9927 |
| N3 |
1.3688 |
2.5790 |
| 3.9455 |
1.0098 |
1.0099 |
4.4720 |
4.4353 |
| N4 |
2.5790 |
1.3688 |
3.9455 |
| 4.4720 |
4.4353 |
1.0098 |
1.0099 |
| H5 |
1.9944 |
3.1277 |
1.0098 |
4.4720 |
| 1.6566 |
4.8443 |
4.9480 |
| H6 |
1.9927 |
3.1236 |
1.0099 |
4.4353 |
1.6566 |
| 4.9480 |
5.0424 |
| H7 |
3.1277 |
1.9944 |
4.4720 |
1.0098 |
4.8443 |
4.9480 |
| 1.6566 |
| H8 |
3.1236 |
1.9927 |
4.4353 |
1.0099 |
4.9480 |
5.0424 |
1.6566 |
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Maximum atom distance is 5.0424Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
176.444 |
|
C2 |
C1 |
N3 |
176.444 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
113.098 |
|
C1 |
N3 |
H6 |
112.932 |
|
C2 |
N4 |
H7 |
113.098 |
|
C2 |
N4 |
H8 |
112.932 |
|
H5 |
N3 |
H6 |
110.219 |
|
H7 |
N4 |
H8 |
110.219 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.