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Release 22May 2022
NIST Standard Reference Database 101
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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CH3CHClCH3 (Propane, 2-chloro-)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.26912 0.15247 0.10699
Rotational Constants from 1963Tob/Sch:1014
Calculated rotational constants for CH3CHClCH3 (Propane, 2-chloro-).

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
rCC 1.522 2 3 1963Tob/Sch:1014
rCCl 1.798 1 2 1963Tob/Sch:1014
rCH 1.091 2 5 1963Tob/Sch:1014 on Cl carbon
rCH 1.092 3 6 1963Tob/Sch:1014 methyl
aCCC 112.7 3 2 4 1963Tob/Sch:1014
aCCCl 109.4 1 2 3 1963Tob/Sch:1014
aHCC 109.9 3 2 5 1963Tob/Sch:1014 to H on middle
aHCC 110.9 2 4 9 1963Tob/Sch:1014 CH3 alpha
aHCC 109.7 2 3 6 1963Tob/Sch:1014
picture of Propane, 2-chloro-

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 2
C-Cl 1
H-C 7

Atom x (Å) y (Å) z (Å)
Cl1 1.2286 0.0000 0.0409
C2 -0.5128 0.0000 -0.4021
C3 -1.1695 1.2666 0.1222
C4 -1.1695 -1.2666 0.1222
H5 -0.5303 0.0000 -1.4929
H6 -2.2184 1.2891 -0.1796
H7 -2.2184 -1.2891 -0.1796
H8 -0.6664 2.1546 -0.2588
H9 -0.6664 -2.1546 -0.2588
H10 -1.1136 1.2833 1.2203
H11 -1.1136 -1.2833 1.2203

Atom - Atom Distances (Å)

  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl11.79692.71332.71332.33373.68683.68682.88502.88502.91952.9195
C21.79691.52001.52001.09092.14952.14952.16482.16482.15412.1541
C32.71331.52002.53322.14971.09172.77901.08943.47891.09962.7769
C42.71331.52002.53322.14972.77901.09173.47891.08942.77691.0996
H52.33371.09092.14972.14972.49722.49722.48672.48673.05753.0575
H63.68682.14951.09172.77902.49722.57821.77883.77811.78333.1301
H73.68682.14952.77901.09172.49722.57823.77811.77883.13011.7833
H82.88502.16481.08943.47892.48671.77883.77814.30921.77393.7692
H92.88502.16483.47891.08942.48673.77811.77884.30923.76921.7739
H102.91952.15411.09962.77693.05751.78333.13011.77393.76922.5666
H112.91952.15412.77691.09963.05753.13011.78333.76921.77392.5666

Calculated geometries for CH3CHClCH3 (Propane, 2-chloro-).
References
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squib reference DOI
1963Tob/Sch:1014 Tobiason, Schwendeman, Microwave Spectrum, Molecular Structure, and Quadrupole Coupling Constants of 2-Chloropropane, J. of Chem. Phys., Vol. 40, #4, pgs. 1014-1021 10.1063/1.1725240

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