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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
M06-2X/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0018 |
0.6022 |
0.0546 |
|
0.6022 |
0.0546 |
-0.0065 |
| C2 |
-0.0018 |
-0.6022 |
0.0546 |
|
-0.6022 |
0.0546 |
0.0065 |
| N3 |
-0.0018 |
1.9515 |
-0.0842 |
|
1.9513 |
-0.0842 |
-0.0286 |
| N4 |
0.0018 |
-1.9515 |
-0.0842 |
|
-1.9513 |
-0.0842 |
0.0286 |
| H5 |
-0.3383 |
2.4645 |
0.7183 |
|
2.4596 |
0.7183 |
-0.3721 |
| H6 |
0.8502 |
2.3464 |
-0.4571 |
|
2.3578 |
-0.4571 |
0.8179 |
| H7 |
0.3383 |
-2.4645 |
0.7183 |
|
-2.4596 |
0.7183 |
0.3721 |
| H8 |
-0.8502 |
-2.3464 |
-0.4571 |
|
-2.3578 |
-0.4571 |
-0.8179 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2044 |
1.3565 |
2.5575 |
2.0060 |
2.0059 |
3.1556 |
3.1115 |
| C2 |
1.2044 |
| 2.5575 |
1.3565 |
3.1556 |
3.1115 |
2.0060 |
2.0059 |
| N3 |
1.3565 |
2.5575 |
| 3.9030 |
1.0101 |
1.0103 |
4.5012 |
4.3967 |
| N4 |
2.5575 |
1.3565 |
3.9030 |
| 4.5012 |
4.3967 |
1.0101 |
1.0103 |
| H5 |
2.0060 |
3.1556 |
1.0101 |
4.5012 |
| 1.6757 |
4.9752 |
4.9787 |
| H6 |
2.0059 |
3.1115 |
1.0103 |
4.3967 |
1.6757 |
| 4.9787 |
4.9913 |
| H7 |
3.1556 |
2.0060 |
4.5012 |
1.0101 |
4.9752 |
4.9787 |
| 1.6757 |
| H8 |
3.1115 |
2.0059 |
4.3967 |
1.0103 |
4.9787 |
4.9913 |
1.6757 |
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Maximum atom distance is 4.9913Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
174.119 |
|
C2 |
C1 |
N3 |
174.119 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
115.133 |
|
C1 |
N3 |
H6 |
115.108 |
|
C2 |
N4 |
H7 |
115.133 |
|
C2 |
N4 |
H8 |
115.108 |
|
H5 |
N3 |
H6 |
112.067 |
|
H7 |
N4 |
H8 |
112.067 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.