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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**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0308 |
1.3701 |
0.0000 |
|
1.3704 |
0.0000 |
0.0118 |
C2 |
0.0000 |
0.1531 |
0.0000 |
|
0.1531 |
0.0000 |
0.0048 |
N3 |
0.0994 |
-1.1817 |
0.0000 |
|
-1.1842 |
0.0000 |
0.0626 |
H4 |
-0.0876 |
2.4414 |
0.0000 |
|
2.4430 |
0.0000 |
-0.0115 |
H5 |
-0.2116 |
-1.6544 |
0.8488 |
|
-1.6470 |
0.8488 |
-0.2631 |
H6 |
-0.2116 |
-1.6544 |
-0.8488 |
|
-1.6470 |
-0.8488 |
-0.2631 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
C1 |
|
1.2173 |
2.5550 |
1.0728 |
3.1465 |
3.1465 |
C2 |
1.2173 |
|
1.3385 |
2.2899 |
2.0081 |
2.0081 |
N3 |
2.5550 |
1.3385 |
| 3.6279 |
1.0202 |
1.0202 |
H4 |
1.0728 |
2.2899 |
3.6279 |
| 4.1847 |
4.1847 |
H5 |
3.1465 |
2.0081 |
1.0202 |
4.1847 |
| 1.6977 |
H6 |
3.1465 |
2.0081 |
1.0202 |
4.1847 |
1.6977 |
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Maximum atom distance is 4.1847Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
177.192 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H4 |
178.420 |
|
C2 |
N3 |
H5 |
116.071 |
C2 |
N3 |
H6 |
116.071 |
|
H5 |
N3 |
H6 |
112.617 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.