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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 HCN (Hydrogen cyanide)
1Σ C*V
1910171554
InChI=1S/CHN/c1-2/h1H INChIKey=LELOWRISYMNNSU-UHFFFAOYSA-N
B3LYP/6-31G*
Point group is C∞v
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.0000 |
0.0000 |
-0.5021 |
H2 |
0.0000 |
0.0000 |
-1.5725 |
N3 |
0.0000 |
0.0000 |
0.6550 |
Atom - Atom Distances (Å)
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C1 |
H2 |
N3 |
C1 |
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1.0705 |
1.1571 |
H2 |
1.0705 |
| 2.2275 |
N3 |
1.1571 |
2.2275 |
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Maximum atom distance is 2.2275Å
between atoms H2 and N3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
N3 |
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.