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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=
mPW1PW91/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0258 |
1.3606 |
0.0000 |
|
-0.0010 |
-0.0258 |
1.3606 |
C2 |
0.0000 |
0.1592 |
0.0000 |
|
0.0000 |
0.0000 |
0.1592 |
N3 |
0.0936 |
-1.1799 |
0.0000 |
|
0.0035 |
0.0935 |
-1.1799 |
H4 |
-0.0577 |
2.4211 |
0.0000 |
|
-0.0021 |
-0.0577 |
2.4211 |
H5 |
-0.2213 |
-1.6402 |
0.8390 |
|
0.8303 |
-0.2521 |
-1.6402 |
H6 |
-0.2213 |
-1.6402 |
-0.8390 |
|
-0.8466 |
-0.1902 |
-1.6402 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
C1 |
|
1.2017 |
2.5433 |
1.0610 |
3.1220 |
3.1220 |
C2 |
1.2017 |
|
1.3423 |
2.2627 |
1.9977 |
1.9977 |
N3 |
2.5433 |
1.3423 |
| 3.6042 |
1.0075 |
1.0075 |
H4 |
1.0610 |
2.2627 |
3.6042 |
| 4.1503 |
4.1503 |
H5 |
3.1220 |
1.9977 |
1.0075 |
4.1503 |
| 1.6780 |
H6 |
3.1220 |
1.9977 |
1.0075 |
4.1503 |
1.6780 |
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Maximum atom distance is 4.1503Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
177.232 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H4 |
179.502 |
|
C2 |
N3 |
H5 |
115.722 |
C2 |
N3 |
H6 |
115.722 |
|
H5 |
N3 |
H6 |
112.777 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.