|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CN2 (3H-Diazirin-3-ylidene)
1A1 C2V
1910171554
InChI=1S/CN2/c1-2-3-1 INChIKey=NHKSYIUFCMYMCT-UHFFFAOYSA-N
CID/6-31G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.8572 |
|
0.8572 |
0.0000 |
0.0000 |
N2 |
0.0000 |
0.6366 |
-0.3674 |
|
-0.3674 |
0.6366 |
0.0000 |
N3 |
0.0000 |
-0.6366 |
-0.3674 |
|
-0.3674 |
-0.6366 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
C1 |
|
1.3802 |
1.3802 |
N2 |
1.3802 |
|
1.2732 |
N3 |
1.3802 |
1.2732 |
|
Maximum atom distance is 1.3802Å
between atoms C1 and N2.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
N3 |
62.532 |
|
C1 |
N3 |
N2 |
62.532 |
N2 |
C1 |
N3 |
54.937 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.