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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
CCD/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0049 |
0.6119 |
0.0403 |
|
0.0403 |
0.0055 |
0.6119 |
| C2 |
-0.0049 |
-0.6119 |
0.0403 |
|
0.0404 |
-0.0044 |
-0.6119 |
| N3 |
-0.0049 |
1.9771 |
-0.0827 |
|
-0.0827 |
-0.0061 |
1.9771 |
| N4 |
0.0049 |
-1.9771 |
-0.0827 |
|
-0.0828 |
0.0038 |
-1.9771 |
| H5 |
-0.3073 |
2.4601 |
0.7588 |
|
0.7631 |
-0.2966 |
2.4601 |
| H6 |
0.8725 |
2.3625 |
-0.4217 |
|
-0.4340 |
0.8665 |
2.3625 |
| H7 |
0.3073 |
-2.4601 |
0.7588 |
|
0.7544 |
0.3180 |
-2.4601 |
| H8 |
-0.8725 |
-2.3625 |
-0.4217 |
|
-0.4093 |
-0.8784 |
-2.3625 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2238 |
1.3708 |
2.5919 |
2.0074 |
2.0077 |
3.1694 |
3.1353 |
| C2 |
1.2238 |
| 2.5919 |
1.3708 |
3.1694 |
3.1353 |
2.0074 |
2.0077 |
| N3 |
1.3708 |
2.5919 |
| 3.9543 |
1.0163 |
1.0165 |
4.5272 |
4.4384 |
| N4 |
2.5919 |
1.3708 |
3.9543 |
| 4.5272 |
4.4384 |
1.0163 |
1.0165 |
| H5 |
2.0074 |
3.1694 |
1.0163 |
4.5272 |
| 1.6718 |
4.9585 |
4.9971 |
| H6 |
2.0077 |
3.1353 |
1.0165 |
4.4384 |
1.6718 |
| 4.9971 |
5.0369 |
| H7 |
3.1694 |
2.0074 |
4.5272 |
1.0163 |
4.9585 |
4.9971 |
| 1.6718 |
| H8 |
3.1353 |
2.0077 |
4.4384 |
1.0165 |
4.9971 |
5.0369 |
1.6718 |
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Maximum atom distance is 5.0369Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
174.775 |
|
C2 |
C1 |
N3 |
174.775 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
113.648 |
|
C1 |
N3 |
H6 |
113.657 |
|
C2 |
N4 |
H7 |
113.648 |
|
C2 |
N4 |
H8 |
113.657 |
|
H5 |
N3 |
H6 |
110.656 |
|
H7 |
N4 |
H8 |
110.656 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.