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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
B97D3/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0060 |
0.6118 |
0.0331 |
|
0.6116 |
0.0331 |
-0.0138 |
| C2 |
-0.0060 |
-0.6118 |
0.0331 |
|
-0.6116 |
0.0331 |
0.0138 |
| N3 |
-0.0060 |
1.9702 |
-0.0699 |
|
1.9690 |
-0.0699 |
-0.0697 |
| N4 |
0.0060 |
-1.9702 |
-0.0699 |
|
-1.9690 |
-0.0699 |
0.0697 |
| H5 |
-0.3516 |
2.4737 |
0.7415 |
|
2.4610 |
0.7415 |
-0.4314 |
| H6 |
0.8352 |
2.3936 |
-0.4508 |
|
2.4193 |
-0.4508 |
0.7573 |
| H7 |
0.3516 |
-2.4737 |
0.7415 |
|
-2.4610 |
0.7415 |
0.4314 |
| H8 |
-0.8352 |
-2.3936 |
-0.4508 |
|
-2.4193 |
-0.4508 |
-0.7573 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2236 |
1.3624 |
2.5841 |
2.0240 |
2.0239 |
3.1845 |
3.1581 |
| C2 |
1.2236 |
| 2.5841 |
1.3624 |
3.1845 |
3.1581 |
2.0240 |
2.0239 |
| N3 |
1.3624 |
2.5841 |
| 3.9405 |
1.0155 |
1.0158 |
4.5315 |
4.4582 |
| N4 |
2.5841 |
1.3624 |
3.9405 |
| 4.5315 |
4.4582 |
1.0155 |
1.0158 |
| H5 |
2.0240 |
3.1845 |
1.0155 |
4.5315 |
| 1.6841 |
4.9970 |
5.0344 |
| H6 |
2.0239 |
3.1581 |
1.0158 |
4.4582 |
1.6841 |
| 5.0344 |
5.0701 |
| H7 |
3.1845 |
2.0240 |
4.5315 |
1.0155 |
4.9970 |
5.0344 |
| 1.6841 |
| H8 |
3.1581 |
2.0239 |
4.4582 |
1.0158 |
5.0344 |
5.0701 |
1.6841 |
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Maximum atom distance is 5.0701Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
175.537 |
|
C2 |
C1 |
N3 |
175.537 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
115.907 |
|
C1 |
N3 |
H6 |
115.886 |
|
C2 |
N4 |
H7 |
115.907 |
|
C2 |
N4 |
H8 |
115.886 |
|
H5 |
N3 |
H6 |
112.015 |
|
H7 |
N4 |
H8 |
112.015 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.