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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/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0039 |
0.6098 |
0.0451 |
|
0.6098 |
0.0451 |
-0.0045 |
| C2 |
-0.0039 |
-0.6098 |
0.0451 |
|
-0.6098 |
0.0451 |
0.0045 |
| N3 |
-0.0039 |
1.9610 |
-0.0794 |
|
1.9607 |
-0.0794 |
-0.0310 |
| N4 |
0.0039 |
-1.9610 |
-0.0794 |
|
-1.9607 |
-0.0794 |
0.0310 |
| H5 |
-0.3371 |
2.4717 |
0.7358 |
|
2.4668 |
0.7358 |
-0.3712 |
| H6 |
0.8516 |
2.3701 |
-0.4505 |
|
2.3817 |
-0.4505 |
0.8188 |
| H7 |
0.3371 |
-2.4717 |
0.7358 |
|
-2.4668 |
0.7358 |
0.3712 |
| H8 |
-0.8516 |
-2.3701 |
-0.4505 |
|
-2.3817 |
-0.4505 |
-0.8188 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2197 |
1.3569 |
2.5738 |
2.0150 |
2.0157 |
3.1755 |
3.1397 |
| C2 |
1.2197 |
| 2.5738 |
1.3569 |
3.1755 |
3.1397 |
2.0150 |
2.0157 |
| N3 |
1.3569 |
2.5738 |
| 3.9220 |
1.0181 |
1.0184 |
4.5199 |
4.4289 |
| N4 |
2.5738 |
1.3569 |
3.9220 |
| 4.5199 |
4.4289 |
1.0181 |
1.0184 |
| H5 |
2.0150 |
3.1755 |
1.0181 |
4.5199 |
| 1.6825 |
4.9892 |
5.0116 |
| H6 |
2.0157 |
3.1397 |
1.0184 |
4.4289 |
1.6825 |
| 5.0116 |
5.0370 |
| H7 |
3.1755 |
2.0150 |
4.5199 |
1.0181 |
4.9892 |
5.0116 |
| 1.6825 |
| H8 |
3.1397 |
2.0157 |
4.4289 |
1.0184 |
5.0116 |
5.0370 |
1.6825 |
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Maximum atom distance is 5.0370Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
174.688 |
|
C2 |
C1 |
N3 |
174.688 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
115.335 |
|
C1 |
N3 |
H6 |
115.384 |
|
C2 |
N4 |
H7 |
115.335 |
|
C2 |
N4 |
H8 |
115.384 |
|
H5 |
N3 |
H6 |
111.421 |
|
H7 |
N4 |
H8 |
111.421 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.