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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=
LSDA/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0195 |
1.3639 |
0.0000 |
|
1.3640 |
0.0000 |
0.0108 |
C2 |
0.0000 |
0.1536 |
0.0000 |
|
0.1536 |
0.0000 |
0.0034 |
N3 |
0.0903 |
-1.1776 |
0.0000 |
|
-1.1793 |
0.0000 |
0.0642 |
H4 |
-0.0533 |
2.4328 |
0.0000 |
|
2.4334 |
0.0000 |
0.0007 |
H5 |
-0.2311 |
-1.6475 |
0.8448 |
|
-1.6419 |
0.8448 |
-0.2676 |
H6 |
-0.2311 |
-1.6475 |
-0.8448 |
|
-1.6419 |
-0.8448 |
-0.2676 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
C1 |
|
1.2104 |
2.5439 |
1.0695 |
3.1348 |
3.1348 |
C2 |
1.2104 |
|
1.3343 |
2.2798 |
2.0028 |
2.0028 |
N3 |
2.5439 |
1.3343 |
| 3.6133 |
1.0187 |
1.0187 |
H4 |
1.0695 |
2.2798 |
3.6133 |
| 4.1707 |
4.1707 |
H5 |
3.1348 |
2.0028 |
1.0187 |
4.1707 |
| 1.6896 |
H6 |
3.1348 |
2.0028 |
1.0187 |
4.1707 |
1.6896 |
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Maximum atom distance is 4.1707Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
177.039 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H4 |
179.108 |
|
C2 |
N3 |
H5 |
116.029 |
C2 |
N3 |
H6 |
116.029 |
|
H5 |
N3 |
H6 |
112.048 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.