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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=
wB97X-D/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0006 |
1.3671 |
0.0000 |
|
1.3671 |
0.0000 |
-0.0004 |
| C2 |
0.0000 |
0.1601 |
0.0000 |
|
0.1601 |
0.0000 |
0.0000 |
| N3 |
0.0002 |
-1.1725 |
0.0000 |
|
-1.1725 |
0.0000 |
0.0000 |
| H4 |
0.0020 |
2.4272 |
0.0000 |
|
2.4272 |
0.0000 |
0.0024 |
| H5 |
0.0002 |
-1.6916 |
0.8657 |
|
-1.6916 |
0.8657 |
-0.0001 |
| H6 |
0.0002 |
-1.6916 |
-0.8657 |
|
-1.6916 |
-0.8657 |
-0.0001 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2070 |
2.5395 |
1.0601 |
3.1788 |
3.1788 |
| C2 |
1.2070 |
|
1.3326 |
2.2671 |
2.0441 |
2.0441 |
| N3 |
2.5395 |
1.3326 |
| 3.5996 |
1.0095 |
1.0095 |
| H4 |
1.0601 |
2.2671 |
3.5996 |
| 4.2087 |
4.2087 |
| H5 |
3.1788 |
2.0441 |
1.0095 |
4.2087 |
| 1.7315 |
| H6 |
3.1788 |
2.0441 |
1.0095 |
4.2087 |
1.7315 |
|
Maximum atom distance is 4.2087Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
179.979 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
179.829 |
|
C2 |
N3 |
H5 |
120.947 |
|
C2 |
N3 |
H6 |
120.947 |
|
H5 |
N3 |
H6 |
118.105 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.