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

Listing of experimental geometry data for CH3OCl (methyl hypochlorite)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
1.40312 0.21004 0.18915
Rotational Constants from 1964Rig/But:2109
Calculated rotational constants for CH3OCl (methyl hypochlorite).

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
rHC 1.086 3 5 1976Hellwege(II/7) out of plane H
rHC 1.111 3 4 1976Hellwege(II/7) in plane CH
rOCl 1.674 1 2 1976Hellwege(II/7)
rCO 1.389 1 3 1976Hellwege(II/7)
aHCH 110.5 4 3 5 1976Hellwege(II/7) in plane to out of plane
aHCH 108.3 5 3 6 1976Hellwege(II/7) out of plane to out of plane
aCOCl 112.8 2 1 3 1976Hellwege(II/7)
picture of methyl hypochlorite

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-O 1
H-C 3
O-Cl 1

Atom x (Å) y (Å) z (Å)
O1 -0.5592 0.5972 0.0000
Cl2 0.9600 -0.1063 0.0000
C3 -1.5856 -0.3385 0.0000
H4 -2.5193 0.2154 0.0000
H5 -1.5169 -0.9859 -0.9010
H6 -1.5169 -0.9859 0.9010

Atom - Atom Distances (Å)
  O1 Cl2 C3 H4 H5 H6
O11.67411.38891.99692.05802.0580
Cl21.67412.55623.49412.77852.7785
C31.38892.55621.08561.11161.1116
H41.99693.49411.08561.80551.8055
H52.05802.77851.11161.80551.8020
H62.05802.77851.11161.80551.8020

Calculated geometries for CH3OCl (methyl hypochlorite).


References
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squib reference DOI
1964Rig/But:2109 JS Rigden, SS Butcher "Microwave Spectrum of Methyl Hypochlorite" J. Chem. Phys. 40(8), 2109, 1964 10.1063/1.1725479
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.  

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