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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/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0039 |
0.6096 |
0.0493 |
|
0.6096 |
0.0493 |
-0.0031 |
| C2 |
-0.0039 |
-0.6096 |
0.0493 |
|
-0.6096 |
0.0493 |
0.0031 |
| N3 |
-0.0039 |
1.9610 |
-0.0801 |
|
1.9608 |
-0.0801 |
-0.0264 |
| N4 |
0.0039 |
-1.9610 |
-0.0801 |
|
-1.9608 |
-0.0801 |
0.0264 |
| H5 |
-0.3460 |
2.4799 |
0.7264 |
|
2.4757 |
0.7264 |
-0.3744 |
| H6 |
0.8458 |
2.3728 |
-0.4619 |
|
2.3823 |
-0.4619 |
0.8185 |
| H7 |
0.3460 |
-2.4799 |
0.7264 |
|
-2.4757 |
0.7264 |
0.3744 |
| H8 |
-0.8458 |
-2.3728 |
-0.4619 |
|
-2.3823 |
-0.4619 |
-0.8185 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2192 |
1.3576 |
2.5739 |
2.0196 |
2.0196 |
3.1813 |
3.1429 |
| C2 |
1.2192 |
| 2.5739 |
1.3576 |
3.1813 |
3.1429 |
2.0196 |
2.0196 |
| N3 |
1.3576 |
2.5739 |
| 3.9220 |
1.0182 |
1.0185 |
4.5271 |
4.4313 |
| N4 |
2.5739 |
1.3576 |
3.9220 |
| 4.5271 |
4.4313 |
1.0182 |
1.0185 |
| H5 |
2.0196 |
3.1813 |
1.0182 |
4.5271 |
| 1.6864 |
5.0078 |
5.0210 |
| H6 |
2.0196 |
3.1429 |
1.0185 |
4.4313 |
1.6864 |
| 5.0210 |
5.0380 |
| H7 |
3.1813 |
2.0196 |
4.5271 |
1.0182 |
5.0078 |
5.0210 |
| 1.6864 |
| H8 |
3.1429 |
2.0196 |
4.4313 |
1.0185 |
5.0210 |
5.0380 |
1.6864 |
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Maximum atom distance is 5.0380Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
174.485 |
|
C2 |
C1 |
N3 |
174.485 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
115.701 |
|
C1 |
N3 |
H6 |
115.684 |
|
C2 |
N4 |
H7 |
115.701 |
|
C2 |
N4 |
H8 |
115.684 |
|
H5 |
N3 |
H6 |
111.789 |
|
H7 |
N4 |
H8 |
111.789 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.