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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=
MP3/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0757 |
1.3624 |
0.0000 |
|
1.3643 |
0.0000 |
0.0220 |
| C2 |
0.0000 |
0.1644 |
0.0000 |
|
0.1642 |
0.0000 |
-0.0065 |
| N3 |
0.0303 |
-1.1974 |
0.0000 |
|
-1.1953 |
0.0000 |
0.0774 |
| H4 |
0.0780 |
2.4214 |
0.0000 |
|
2.4226 |
0.0000 |
-0.0175 |
| H5 |
-0.3721 |
-1.6000 |
0.8307 |
|
-1.6134 |
0.8307 |
-0.3088 |
| H6 |
-0.3721 |
-1.6000 |
-0.8307 |
|
-1.6134 |
-0.8307 |
-0.3088 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2004 |
2.5602 |
1.0590 |
3.1090 |
3.1090 |
| C2 |
1.2004 |
|
1.3621 |
2.2584 |
1.9853 |
1.9853 |
| N3 |
2.5602 |
1.3621 |
| 3.6191 |
1.0070 |
1.0070 |
| H4 |
1.0590 |
2.2584 |
3.6191 |
| 4.1308 |
4.1308 |
| H5 |
3.1090 |
1.9853 |
1.0070 |
4.1308 |
| 1.6613 |
| H6 |
3.1090 |
1.9853 |
1.0070 |
4.1308 |
1.6613 |
|
Maximum atom distance is 4.1308Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
175.111 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
176.510 |
|
C2 |
N3 |
H5 |
113.001 |
|
C2 |
N3 |
H6 |
113.001 |
|
H5 |
N3 |
H6 |
111.161 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.