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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for NCN (Cyanoimidogen)
3Σg D*H
1910171554
InChI=1S/CN2/c2-1-3 INChIKey=NFKMPKOGCRBAJF-UHFFFAOYSA-N
B3PW91/6-31G*
Point group is D∞h
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.0000 |
0.0000 |
0.0000 |
N2 |
0.0000 |
0.0000 |
1.2336 |
N3 |
0.0000 |
0.0000 |
-1.2336 |
Atom - Atom Distances (Å)
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C1 |
N2 |
N3 |
C1 |
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1.2336 |
1.2336 |
N2 |
1.2336 |
| 2.4671 |
N3 |
1.2336 |
2.4671 |
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Maximum atom distance is 2.4671Å
between atoms N2 and N3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
N2 |
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.