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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=
B2PLYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0026 |
1.3889 |
0.0000 |
|
1.3888 |
0.0000 |
0.0189 |
| C2 |
0.0000 |
0.1809 |
0.0000 |
|
0.1809 |
0.0000 |
0.0021 |
| N3 |
0.1150 |
-1.2384 |
0.0000 |
|
-1.2396 |
0.0000 |
0.1005 |
| H4 |
-0.0045 |
2.4648 |
0.0000 |
|
2.4647 |
0.0000 |
0.0245 |
| H5 |
-0.4080 |
-1.6075 |
0.8380 |
|
-1.6026 |
0.8380 |
-0.4268 |
| H6 |
-0.4080 |
-1.6075 |
-0.8380 |
|
-1.6026 |
-0.8380 |
-0.4268 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2080 |
2.6297 |
1.0760 |
3.1384 |
3.1384 |
| C2 |
1.2080 |
|
1.4239 |
2.2839 |
2.0167 |
2.0167 |
| N3 |
2.6297 |
1.4239 |
| 3.7051 |
1.0545 |
1.0545 |
| H4 |
1.0760 |
2.2839 |
3.7051 |
| 4.1772 |
4.1772 |
| H5 |
3.1384 |
2.0167 |
1.0545 |
4.1772 |
| 1.6761 |
| H6 |
3.1384 |
2.0167 |
1.0545 |
4.1772 |
1.6761 |
|
Maximum atom distance is 4.1772Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
175.246 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
179.505 |
|
C2 |
N3 |
H5 |
107.991 |
|
C2 |
N3 |
H6 |
107.991 |
|
H5 |
N3 |
H6 |
105.250 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.