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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/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0002 |
1.3745 |
0.0000 |
|
-0.0000 |
-0.0002 |
1.3745 |
C2 |
0.0000 |
0.1606 |
0.0000 |
|
0.0000 |
0.0000 |
0.1606 |
N3 |
-0.0004 |
-1.1779 |
0.0000 |
|
-0.0000 |
-0.0004 |
-1.1779 |
H4 |
0.0013 |
2.4330 |
0.0000 |
|
0.0000 |
0.0013 |
2.4330 |
H5 |
0.0014 |
-1.6992 |
0.8653 |
|
0.8653 |
-0.0056 |
-1.6992 |
H6 |
0.0014 |
-1.6992 |
-0.8653 |
|
-0.8653 |
0.0084 |
-1.6992 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
C1 |
|
1.2140 |
2.5524 |
1.0585 |
3.1932 |
3.1932 |
C2 |
1.2140 |
|
1.3384 |
2.2725 |
2.0512 |
2.0512 |
N3 |
2.5524 |
1.3384 |
| 3.6109 |
1.0102 |
1.0102 |
H4 |
1.0585 |
2.2725 |
3.6109 |
| 4.2218 |
4.2218 |
H5 |
3.1932 |
2.0512 |
1.0102 |
4.2218 |
| 1.7306 |
H6 |
3.1932 |
2.0512 |
1.0102 |
4.2218 |
1.7306 |
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Maximum atom distance is 4.2218Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
179.973 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H4 |
179.906 |
|
C2 |
N3 |
H5 |
121.066 |
C2 |
N3 |
H6 |
121.066 |
|
H5 |
N3 |
H6 |
117.867 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.