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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=
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0845 |
1.3770 |
0.0000 |
|
0.0017 |
0.0845 |
1.3770 |
| C2 |
0.0000 |
0.1581 |
0.0000 |
|
0.0000 |
0.0000 |
0.1581 |
| N3 |
0.0280 |
-1.2013 |
0.0000 |
|
0.0006 |
0.0280 |
-1.2013 |
| H4 |
0.0471 |
2.4485 |
0.0000 |
|
0.0010 |
0.0471 |
2.4485 |
| H5 |
-0.3749 |
-1.6252 |
0.8396 |
|
0.8317 |
-0.3921 |
-1.6252 |
| H6 |
-0.3749 |
-1.6252 |
-0.8396 |
|
-0.8471 |
-0.3576 |
-1.6252 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2218 |
2.5789 |
1.0721 |
3.1511 |
3.1511 |
| C2 |
1.2218 |
|
1.3597 |
2.2909 |
2.0064 |
2.0064 |
| N3 |
2.5789 |
1.3597 |
| 3.6499 |
1.0232 |
1.0232 |
| H4 |
1.0721 |
2.2909 |
3.6499 |
| 4.1807 |
4.1807 |
| H5 |
3.1511 |
2.0064 |
1.0232 |
4.1807 |
| 1.6792 |
| H6 |
3.1511 |
2.0064 |
1.0232 |
4.1807 |
1.6792 |
|
Maximum atom distance is 4.1807Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
174.856 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
174.036 |
|
C2 |
N3 |
H5 |
113.962 |
|
C2 |
N3 |
H6 |
113.962 |
|
H5 |
N3 |
H6 |
110.283 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.