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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)
1A1 D2D
1910171554
InChI=1S/C2H4N2/c3-1-2-4/h3-4H2 INChIKey=
QCISD/3-21G*
Point group is D2d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.6114 |
|
0.6114 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.6114 |
|
-0.6114 |
0.0000 |
0.0000 |
| N3 |
0.0000 |
0.0000 |
1.9621 |
|
1.9621 |
0.0000 |
0.0000 |
| N4 |
0.0000 |
0.0000 |
-1.9621 |
|
-1.9621 |
0.0000 |
0.0000 |
| H5 |
0.0000 |
0.8650 |
2.4872 |
|
2.4872 |
0.8650 |
0.0000 |
| H6 |
0.0000 |
-0.8650 |
2.4872 |
|
2.4872 |
-0.8650 |
0.0000 |
| H7 |
0.8650 |
0.0000 |
-2.4872 |
|
-2.4872 |
0.0000 |
0.8650 |
| H8 |
-0.8650 |
0.0000 |
-2.4872 |
|
-2.4872 |
0.0000 |
-0.8650 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2228 |
1.3507 |
2.5735 |
2.0656 |
2.0656 |
3.2170 |
3.2170 |
| C2 |
1.2228 |
| 2.5735 |
1.3507 |
3.2170 |
3.2170 |
2.0656 |
2.0656 |
| N3 |
1.3507 |
2.5735 |
| 3.9241 |
1.0119 |
1.0119 |
4.5326 |
4.5326 |
| N4 |
2.5735 |
1.3507 |
3.9241 |
| 4.5326 |
4.5326 |
1.0119 |
1.0119 |
| H5 |
2.0656 |
3.2170 |
1.0119 |
4.5326 |
| 1.7300 |
5.1226 |
5.1226 |
| H6 |
2.0656 |
3.2170 |
1.0119 |
4.5326 |
1.7300 |
| 5.1226 |
5.1226 |
| H7 |
3.2170 |
2.0656 |
4.5326 |
1.0119 |
5.1226 |
5.1226 |
| 1.7300 |
| H8 |
3.2170 |
2.0656 |
4.5326 |
1.0119 |
5.1226 |
5.1226 |
1.7300 |
|
Maximum atom distance is 5.1226Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
180.000 |
|
C2 |
C1 |
N3 |
180.000 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
121.260 |
|
C1 |
N3 |
H6 |
121.260 |
|
C2 |
N4 |
H7 |
121.260 |
|
C2 |
N4 |
H8 |
121.260 |
|
H5 |
N3 |
H6 |
117.481 |
|
H7 |
N4 |
H8 |
117.481 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.