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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 HNC (hydrogen isocyanide)
1Σ C*V
1910171554
InChI=1S/CHN/c1-2/h2H INChIKey=QIUBLANJVAOHHY-UHFFFAOYSA-N
B3LYP/CEP-31G*
Point group is C∞v
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.0000 |
0.0000 |
-0.8165 |
N2 |
0.0000 |
0.0000 |
0.3760 |
H3 |
0.0000 |
0.0000 |
1.3863 |
Atom - Atom Distances (Å)
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C1 |
N2 |
H3 |
C1 |
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1.1925 |
2.2029 |
N2 |
1.1925 |
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1.0104 |
H3 |
2.2029 |
1.0104 |
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Maximum atom distance is 2.2029Å
between atoms C1 and H3.
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 |
C1 |
N2 |
H3 |
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.