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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 HCCNH2 (Ethynamine)
1A' CS
1910171554
InChI=1S/C2H3N/c1-2-3/h1H,3H2 INChIKey=
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0440 |
1.3657 |
0.0000 |
|
0.0002 |
-0.0440 |
1.3657 |
| C2 |
0.0000 |
0.1653 |
0.0000 |
|
0.0000 |
0.0000 |
0.1653 |
| N3 |
0.1273 |
-1.1942 |
0.0000 |
|
-0.0006 |
0.1273 |
-1.1942 |
| H4 |
-0.1167 |
2.4250 |
0.0000 |
|
0.0006 |
-0.1167 |
2.4250 |
| H5 |
-0.2551 |
-1.6257 |
0.8289 |
|
0.8302 |
-0.2509 |
-1.6257 |
| H6 |
-0.2551 |
-1.6257 |
-0.8289 |
|
-0.8276 |
-0.2593 |
-1.6257 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2013 |
2.5657 |
1.0618 |
3.1113 |
3.1113 |
| C2 |
1.2013 |
|
1.3654 |
2.2628 |
1.9899 |
1.9899 |
| N3 |
2.5657 |
1.3654 |
| 3.6275 |
1.0097 |
1.0097 |
| H4 |
1.0618 |
2.2628 |
3.6275 |
| 4.1370 |
4.1370 |
| H5 |
3.1113 |
1.9899 |
1.0097 |
4.1370 |
| 1.6579 |
| H6 |
3.1113 |
1.9899 |
1.0097 |
4.1370 |
1.6579 |
|
Maximum atom distance is 4.1370Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
176.751 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
178.173 |
|
C2 |
N3 |
H5 |
112.966 |
|
C2 |
N3 |
H6 |
112.966 |
|
H5 |
N3 |
H6 |
110.359 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.