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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 C2N2 (Cyanogen)
1Σg D*H
1910171554
InChI=1S/C2N2/c3-1-2-4 INChIKey=JMANVNJQNLATNU-UHFFFAOYSA-N
B3PW91/6-31G*
Point group is D∞h
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.0000 |
0.0000 |
0.6897 |
C2 |
0.0000 |
0.0000 |
-0.6897 |
N3 |
0.0000 |
0.0000 |
1.8533 |
N4 |
0.0000 |
0.0000 |
-1.8533 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
N4 |
C1 |
|
1.3795 |
1.1636 |
2.5430 |
C2 |
1.3795 |
| 2.5430 |
1.1636 |
N3 |
1.1636 |
2.5430 |
| 3.7066 |
N4 |
2.5430 |
1.1636 |
3.7066 |
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Maximum atom distance is 3.7066Å
between atoms N3 and N4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N4 |
180.000 |
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C2 |
C1 |
N3 |
180.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.