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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/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0196 |
1.3627 |
0.0000 |
|
0.0002 |
-0.0196 |
1.3627 |
| C2 |
0.0000 |
0.1540 |
0.0000 |
|
0.0000 |
0.0000 |
0.1540 |
| N3 |
0.0815 |
-1.1746 |
0.0000 |
|
-0.0008 |
0.0815 |
-1.1746 |
| H4 |
-0.0504 |
2.4323 |
0.0000 |
|
0.0005 |
-0.0504 |
2.4323 |
| H5 |
-0.2014 |
-1.6551 |
0.8521 |
|
0.8540 |
-0.1930 |
-1.6551 |
| H6 |
-0.2014 |
-1.6551 |
-0.8521 |
|
-0.8500 |
-0.2097 |
-1.6551 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2088 |
2.5393 |
1.0701 |
3.1410 |
3.1410 |
| C2 |
1.2088 |
|
1.3311 |
2.2789 |
2.0098 |
2.0098 |
| N3 |
2.5393 |
1.3311 |
| 3.6094 |
1.0183 |
1.0183 |
| H4 |
1.0701 |
2.2789 |
3.6094 |
| 4.1780 |
4.1780 |
| H5 |
3.1410 |
2.0098 |
1.0183 |
4.1780 |
| 1.7041 |
| H6 |
3.1410 |
2.0098 |
1.0183 |
4.1780 |
1.7041 |
|
Maximum atom distance is 4.1780Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
177.417 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
179.279 |
|
C2 |
N3 |
H5 |
116.996 |
|
C2 |
N3 |
H6 |
116.996 |
|
H5 |
N3 |
H6 |
113.600 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.