National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Listing of experimental geometry data for CH2ClCH2Cl (Ethane, 1,2-dichloro-)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.33135 0.07562 0.06547
Rotational Constants from 1997Sug/Kat:487
Calculated rotational constants for CH2ClCH2Cl (Ethane, 1,2-dichloro-).

Point Group C2

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 1.531 1 2 1998Kuc ra
rCCl 1.790 1 3 1998Kuc ra
rCH 1.112 1 5 1998Kuc ra
aCCCl 109 1 2 4 1998Kuc
aHCC 113.2 2 1 5 1998Kuc
picture of Ethane, 1,2-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 0.9596 0.3854 0.6371
C2 0.9596 -0.3854 -0.6371
Cl3 -0.4113 0.0621 1.6947
Cl4 -0.4113 -0.0621 -1.6947
H5 1.8657 0.1832 1.2258
H6 0.8916 1.4597 0.3763
H7 1.8657 -0.1832 -1.2258
H8 0.8916 -1.4597 -0.3763

Atom - Atom Distances (Å)

  C1 C2 Cl3 Cl4 H5 H6 H7 H8
C11.48921.76142.74171.09931.10762.14822.1062
C21.48922.74171.76142.14822.10621.09931.1076
Cl31.76142.74173.39172.32792.32143.71142.8814
Cl42.74171.76143.39173.71142.88142.32792.3214
H51.09932.14822.32793.71141.81662.47882.4929
H61.10762.10622.32142.88141.81662.49293.0148
H72.14821.09933.71142.32792.47882.49291.8166
H82.10621.10762.88142.32142.49293.01481.8166

Calculated geometries for CH2ClCH2Cl (Ethane, 1,2-dichloro-).
References
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squib reference DOI
1997Sug/Kat:487 M Sugie, M Kato, C Matsumura, H Takeo "Microwave spectra and molecular structures of 1,2-dichloroethane, 1,1-dichloroethane and 1,1,1-trichloroethane" J. Mol. Struct. 413, 487-494, 1997 10.1016/S0022-2860(97)00166-X
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 10.1007/978-3-642-45748-7 

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