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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
B2PLYP=FULLultrafine/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0060 |
0.6085 |
0.0357 |
|
0.6083 |
0.0357 |
-0.0163 |
| C2 |
-0.0060 |
-0.6085 |
0.0357 |
|
-0.6083 |
0.0357 |
0.0163 |
| N3 |
-0.0060 |
1.9670 |
-0.0716 |
|
1.9654 |
-0.0716 |
-0.0779 |
| N4 |
0.0060 |
-1.9670 |
-0.0716 |
|
-1.9654 |
-0.0716 |
0.0779 |
| H5 |
-0.3495 |
2.4670 |
0.7367 |
|
2.4526 |
0.7367 |
-0.4395 |
| H6 |
0.8338 |
2.3834 |
-0.4501 |
|
2.4123 |
-0.4501 |
0.7461 |
| H7 |
0.3495 |
-2.4670 |
0.7367 |
|
-2.4526 |
0.7367 |
0.4395 |
| H8 |
-0.8338 |
-2.3834 |
-0.4501 |
|
-2.4123 |
-0.4501 |
-0.7461 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2170 |
1.3628 |
2.5777 |
2.0179 |
2.0178 |
3.1730 |
3.1452 |
| C2 |
1.2170 |
| 2.5777 |
1.3628 |
3.1730 |
3.1452 |
2.0179 |
2.0178 |
| N3 |
1.3628 |
2.5777 |
| 3.9340 |
1.0107 |
1.0109 |
4.5211 |
4.4445 |
| N4 |
2.5777 |
1.3628 |
3.9340 |
| 4.5211 |
4.4445 |
1.0107 |
1.0109 |
| H5 |
2.0179 |
3.1730 |
1.0107 |
4.5211 |
| 1.6780 |
4.9833 |
5.0169 |
| H6 |
2.0178 |
3.1452 |
1.0109 |
4.4445 |
1.6780 |
| 5.0169 |
5.0500 |
| H7 |
3.1730 |
2.0179 |
4.5211 |
1.0107 |
4.9833 |
5.0169 |
| 1.6780 |
| H8 |
3.1452 |
2.0178 |
4.4445 |
1.0109 |
5.0169 |
5.0500 |
1.6780 |
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Maximum atom distance is 5.0500Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
175.359 |
|
C2 |
C1 |
N3 |
175.359 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
115.672 |
|
C1 |
N3 |
H6 |
115.648 |
|
C2 |
N4 |
H7 |
115.672 |
|
C2 |
N4 |
H8 |
115.648 |
|
H5 |
N3 |
H6 |
112.211 |
|
H7 |
N4 |
H8 |
112.211 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.