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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 CN2 (3H-Diazirin-3-ylidene)
1A1 C2V
1910171554
InChI=1S/CN2/c1-2-3-1 INChIKey=NHKSYIUFCMYMCT-UHFFFAOYSA-N
B3LYP/STO-3G
Point group is C2v
Atom |
Internal |
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Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.9267 |
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0.9267 |
0.0000 |
0.0000 |
N2 |
0.0000 |
0.6953 |
-0.3971 |
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-0.3971 |
0.6953 |
0.0000 |
N3 |
0.0000 |
-0.6953 |
-0.3971 |
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-0.3971 |
-0.6953 |
0.0000 |
Atom - Atom Distances (Å)
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C1 |
N2 |
N3 |
C1 |
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1.4953 |
1.4953 |
N2 |
1.4953 |
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1.3906 |
N3 |
1.4953 |
1.3906 |
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Maximum atom distance is 1.4953Å
between atoms C1 and N2.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
N3 |
62.289 |
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C1 |
N3 |
N2 |
62.289 |
N2 |
C1 |
N3 |
55.421 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.