|
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 HCCNH2 (Ethynamine)
1A' CS
1910171554
InChI=1S/C2H3N/c1-2-3/h1H,3H2 INChIKey=
B2PLYP=FULLultrafine/cc-pVDZ
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
-0.0417 |
1.3768 |
0.0000 |
| C2 |
0.0000 |
0.1579 |
0.0000 |
| N3 |
0.1285 |
-1.2004 |
0.0000 |
| H4 |
-0.0880 |
2.4456 |
0.0000 |
| H5 |
-0.2808 |
-1.6256 |
0.8300 |
| H6 |
-0.2808 |
-1.6256 |
-0.8300 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2196 |
2.5828 |
1.0698 |
3.1242 |
3.1242 |
| C2 |
1.2196 |
|
1.3644 |
2.2894 |
1.9872 |
1.9872 |
| N3 |
2.5828 |
1.3644 |
| 3.6524 |
1.0185 |
1.0185 |
| H4 |
1.0698 |
2.2894 |
3.6524 |
| 4.1595 |
4.1595 |
| H5 |
3.1242 |
1.9872 |
1.0185 |
4.1595 |
| 1.6599 |
| H6 |
3.1242 |
1.9872 |
1.0185 |
4.1595 |
1.6599 |
|
Maximum atom distance is 4.1595Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
176.553 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
179.477 |
|
C2 |
N3 |
H5 |
112.198 |
|
C2 |
N3 |
H6 |
112.198 |
|
H5 |
N3 |
H6 |
109.158 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.