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Listing of experimental geometry data for CH2N2 (diazirine)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
1.36617 0.78947 0.55793
Rotational Constants from 1962Pie/Dob:2651-2652
Calculated rotational constants for CH2N2 (diazirine).

Point Group C2v

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rNN 1.228 2 3 1962Pie/Dob:2651-2652
rCN 1.482 1 2 1962Pie/Dob:2651-2652
rCH 1.090 1 4 1962Pie/Dob:2651-2652
aHCH 117 4 1 5 1962Pie/Dob:2651-2652
picture of diazirine

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 2
C-N 2
N=N 1
Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.8066
N2 0.0000 0.6140 -0.5423
N3 0.0000 -0.6140 -0.5423
H4 0.9294 0.0000 1.3761
H5 -0.9294 0.0000 1.3761

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.48211.48211.09001.0900
N21.48211.22812.21842.2184
N31.48211.22812.21842.2184
H41.09002.21842.21841.8588
H51.09002.21842.21841.8588

Calculated geometries for CH2N2 (diazirine).
References
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squib reference DOI
1962Pie/Dob:2651-2652 L Pierce, V Dobyns "Molecular Structure, Dipole Moment, and Quadrupole Coupling Constants of Diazirine" J. Am. Chem. Soc. 84, 2651-2 (1962). 10.1021/ja00872a043

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