National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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

Listing of experimental geometry data for ClNO (Nitrosyl chloride)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
2.90938 0.19176 0.17991
Rotational Constants from 1983Caz/Esp:165
Calculated rotational constants for ClNO (Nitrosyl chloride).

Point Group Cs

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 1.975 1 2 1976Hellwege(II/7)
rNO 1.139 2 3 1976Hellwege(II/7)
aONCl 113.3 1 2 3 1976Hellwege(II/7)
picture of Nitrosyl 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-Cl 1

Atom x (Å) y (Å) z (Å)
Cl1 -0.5312 -0.9298 0.0000
N2 0.0000 0.9724 0.0000
O3 1.1287 1.1250 0.0000

Atom - Atom Distances (Å)

  Cl1 N2 O3

Calculated geometries for ClNO (Nitrosyl 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.  
1983Caz/Esp:165 G Cazzoli "EQUILIBRIUM STRUCTURE AND FORCE-FIELD OF NITROSYL CHLORIDE" J. Mol. Spect. 97(1) 165-185, 1983 10.1016/0022-2852(83)90343-0

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