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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 HCCCN (Cyanoacetylene)
1Σ C*V
1910171554
InChI=1S/C3HN/c1-2-3-4/h1H INChIKey=LNDJVIYUJOJFSO-UHFFFAOYSA-N
MP2/6-31G(2df,p)
Point group is C∞v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| N1 |
0.0000 |
0.0000 |
1.9096 |
| C2 |
0.0000 |
0.0000 |
0.7404 |
| C3 |
0.0000 |
0.0000 |
-0.6343 |
| C4 |
0.0000 |
0.0000 |
-1.8487 |
| H5 |
0.0000 |
0.0000 |
-2.9110 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
H5 |
| N1 |
|
1.1693 |
2.5440 |
3.7584 |
4.8206 |
| C2 |
1.1693 |
|
1.3747 |
2.5891 |
3.6514 |
| C3 |
2.5440 |
1.3747 |
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1.2144 |
2.2767 |
| C4 |
3.7584 |
2.5891 |
1.2144 |
|
1.0623 |
| H5 |
4.8206 |
3.6514 |
2.2767 |
1.0623 |
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Maximum atom distance is 4.8206Å
between atoms N1 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
180.000 |
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C2 |
C3 |
C4 |
180.000 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C4 |
H5 |
180.000 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.