|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for NH2CCNH2 (Diaminoacetylene)
1A C2
1910171554
InChI=1S/C2H4N2/c3-1-2-4/h3-4H2 INChIKey=PGAFCJWTBHYLDN-UHFFFAOYSA-N
HSEh1PBE/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0047 |
0.6069 |
0.0362 |
|
0.0361 |
0.0053 |
0.6069 |
| C2 |
-0.0047 |
-0.6069 |
0.0362 |
|
0.0363 |
-0.0042 |
-0.6069 |
| N3 |
-0.0047 |
1.9564 |
-0.0740 |
|
-0.0739 |
-0.0059 |
1.9564 |
| N4 |
0.0047 |
-1.9564 |
-0.0740 |
|
-0.0741 |
0.0036 |
-1.9564 |
| H5 |
-0.3385 |
2.4544 |
0.7415 |
|
0.7467 |
-0.3270 |
2.4544 |
| H6 |
0.8455 |
2.3658 |
-0.4407 |
|
-0.4538 |
0.8385 |
2.3658 |
| H7 |
0.3385 |
-2.4544 |
0.7415 |
|
0.7362 |
0.3500 |
-2.4544 |
| H8 |
-0.8455 |
-2.3658 |
-0.4407 |
|
-0.4276 |
-0.8522 |
-2.3658 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2138 |
1.3540 |
2.5656 |
2.0071 |
2.0070 |
3.1592 |
3.1284 |
| C2 |
1.2138 |
| 2.5656 |
1.3540 |
3.1592 |
3.1284 |
2.0071 |
2.0070 |
| N3 |
1.3540 |
2.5656 |
| 3.9128 |
1.0122 |
1.0124 |
4.4986 |
4.4184 |
| N4 |
2.5656 |
1.3540 |
3.9128 |
| 4.4986 |
4.4184 |
1.0122 |
1.0124 |
| H5 |
2.0071 |
3.1592 |
1.0122 |
4.4986 |
| 1.6756 |
4.9552 |
4.9888 |
| H6 |
2.0070 |
3.1284 |
1.0124 |
4.4184 |
1.6756 |
| 4.9888 |
5.0246 |
| H7 |
3.1592 |
2.0071 |
4.4986 |
1.0122 |
4.9552 |
4.9888 |
| 1.6756 |
| H8 |
3.1284 |
2.0070 |
4.4184 |
1.0124 |
4.9888 |
5.0246 |
1.6756 |
|
Maximum atom distance is 5.0246Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
175.256 |
|
C2 |
C1 |
N3 |
175.256 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
115.284 |
|
C1 |
N3 |
H6 |
115.252 |
|
C2 |
N4 |
H7 |
115.284 |
|
C2 |
N4 |
H8 |
115.252 |
|
H5 |
N3 |
H6 |
111.709 |
|
H7 |
N4 |
H8 |
111.709 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.