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II.A.3. (XII.A.1.)

Listing of experimental geometry data for ClNO2 (Nitryl chloride)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
0.44331 0.17264 0.12407
Rotational Constants from 1994Orp/Mor:315
Calculated rotational constants for ClNO2 (Nitryl chloride).

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
rNCl 1.840 1 2 1976Hellwege(II/7)
rNO 1.202 2 3 1976Hellwege(II/7)
aONO 130.6 3 2 4 1976Hellwege(II/7)
aONCl 114.7 1 2 3 1976Hellwege(II/7) by symmetry
picture of Nitryl chloride

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
N-O 1
N=O 1
O-Cl 1

Atom x (Å) y (Å) z (Å)
Cl1 0.0000 0.0000 1.8300
N2 0.0000 0.0000 0.0000
O3 0.0000 1.0929 -0.5004
O4 0.0000 -1.0929 -0.5004

Atom - Atom Distances (Å)
  Cl1 N2 O3 O4

Calculated geometries for ClNO2 (Nitryl chloride).

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squib reference DOI
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  
1994Orp/Mor:315 Orphal, J.; Morillon-Chapey, Mirelle.; Guelachvili, G. "The High-Resolution Ifrared Spectrum of Nitryl Chloride: Rotational Analysis of the 35ClNO2 (nu)4 Band around 6 micro-m." Journal of Molecular Spectroscopy. 165, 315-322 (1994) 10.1006/jmsp.1994.1135

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