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

Listing of experimental geometry data for CH3CHCl2 (Ethane, 1,1-dichloro-)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
0.21453 0.10728 0.07583
Rotational Constants from 1997Sug/Kat:487
Calculated rotational constants for CH3CHCl2 (Ethane, 1,1-dichloro-).

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
rCH 1.090 1 3 1976Hellwege(II/7) !assumed
rCCl 1.766 1 4 1976Hellwege(II/7)
rCC 1.540 1 2 1976Hellwege(II/7)
aHCH 110.2 6 2 7 1976Hellwege(II/7) !assumed
aHCC 111.3 1 2 6 1976Hellwege(II/7) !assumed
aClCCl 112 4 1 5 1976Hellwege(II/7)
aCCCl 111 2 1 4 1976Hellwege(II/7)
dClCCH 118.4826 3 1 2 4 1976Hellwege(II/7) Cl to H on same C, from symmetry
dHCCH 120.1005 6 2 1 7 1976Hellwege(II/7) asymmetric Hs, from HF/6-31G*
picture of Ethane, 1,1-dichloro-

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 4
C-C 1
C-Cl 2

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.5325 0.0000
C2 -1.4864 0.9353 0.0000
H3 0.6478 1.4091 0.0000
Cl4 0.4081 -0.3922 1.4482
Cl5 0.4081 -0.3922 -1.4482
H6 -2.1342 0.0587 0.0000
H7 -1.7353 1.5304 0.8786
H8 -1.7353 1.5304 -0.8786

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 H6 H7 H8
C11.54001.09001.76601.76602.18612.18612.1861
C21.54002.18612.72922.72921.09001.09001.0900
H31.09002.18612.32362.32363.09242.54282.5428
Cl41.76602.72922.32362.89632.96032.93523.7020
Cl51.76602.72922.32362.89632.96033.70202.9352
H62.18611.09003.09242.96032.96031.75991.7599
H72.18611.09002.54282.93523.70201.75991.7572
H82.18611.09002.54283.70202.93521.75991.7572

Calculated geometries for CH3CHCl2 (Ethane, 1,1-dichloro-).


References
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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.  

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