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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=
B1B95/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0058 |
1.3681 |
0.0000 |
|
-0.0002 |
-0.0058 |
1.3681 |
| C2 |
0.0000 |
0.1573 |
0.0000 |
|
0.0000 |
0.0000 |
0.1573 |
| N3 |
0.0853 |
-1.1886 |
0.0000 |
|
0.0023 |
0.0853 |
-1.1886 |
| H4 |
-0.0260 |
2.4343 |
0.0000 |
|
-0.0007 |
-0.0260 |
2.4343 |
| H5 |
-0.2682 |
-1.6334 |
0.8360 |
|
0.8285 |
-0.2905 |
-1.6334 |
| H6 |
-0.2682 |
-1.6334 |
-0.8360 |
|
-0.8429 |
-0.2457 |
-1.6334 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2108 |
2.5584 |
1.0663 |
3.1269 |
3.1269 |
| C2 |
1.2108 |
|
1.3486 |
2.2771 |
1.9944 |
1.9944 |
| N3 |
2.5584 |
1.3486 |
| 3.6246 |
1.0108 |
1.0108 |
| H4 |
1.0663 |
2.2771 |
3.6246 |
| 4.1598 |
4.1598 |
| H5 |
3.1269 |
1.9944 |
1.0108 |
4.1598 |
| 1.6720 |
| H6 |
3.1269 |
1.9944 |
1.0108 |
4.1598 |
1.6720 |
|
Maximum atom distance is 4.1598Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
176.648 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
179.189 |
|
C2 |
N3 |
H5 |
114.650 |
|
C2 |
N3 |
H6 |
114.650 |
|
H5 |
N3 |
H6 |
111.596 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.