National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 CH2Cl2 (Methylene chloride)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
1.06748 0.11075 0.10225
Rotational Constants from 1989Tul/Niv:355
Calculated rotational constants for CH2Cl2 (Methylene chloride).

Point Group C2v

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
rCCl 1.772 1 4
rCH 1.068 1 2
aClCCl 111.783 4 1 5
aHCH 112 2 1 3
aHCCl 108.27 2 1 4 derived from other angles
picture of Methylene chloride

Bond descriptions

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

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.7761
H2 -0.8854 0.0000 1.3734
H3 0.8854 0.0000 1.3734
Cl4 0.0000 1.4675 -0.2178
Cl5 0.0000 -1.4675 -0.2178

Atom - Atom Distances (Å)

  C1 H2 H3 Cl4 Cl5

Calculated geometries for CH2Cl2 (Methylene chloride).
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squib reference DOI
1989Tul/Niv:355 Tullini, F.; Nivellini, G.D.; Carlotti, M. "The Far-Infrared Spectrum of Methylene Chloride." Journal of Molecular Spectroscopy. 138, 355-374 (1989) 10.1016/0022-2852(89)90004-0

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