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Experimental data for CH2Cl2 (Methylene chloride)

22 02 02 11 45
Other names
Aerothene MM; Chlorure de methylene; DCM; Dichloromethane; Freon 30; Methane dichloride; Methane, dichloro-; Methylene bichloride; Methylene Chloride; Methylene dichloride; Metylenu chlorek; Narkotil; R 30; Solaesthin; Solmethine;
InChI=1S/CH2Cl2/c2-1-3/h1H2 YMWUJEATGCHHMB-UHFFFAOYSA-N ClCCl Dichloromethane
State Conformation
1A1 C2V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -95.00 0.30 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation -88.15 0.30 kJ mol-1 Gurvich
Entropy (298.15K) entropy 270.36   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 11.85   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 50.95   J K-1 mol-1 Gurvich
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A1 2999   Shim       CH2 s-stretch
2 A1 1467   Shim       CH2 sciss
3 A1 717   Shim       CCl2 s-str
4 A1 282   Shim       CCl2 scissors
5 A2 1153   Shim       CH2 twist
6 B1 3040   Shim       CH2 a-stretch
7 B1 898   Shim       CH2 rock
8 B2 1268   Shim       CH2 wag
9 B2 758   Shim       CCl2 a-str

vibrational zero-point energy: 6291.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CH2Cl2 (Methylene chloride).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
1.06748 0.11075 0.10225 1989Tul/Niv:355

Calculated rotational constants for CH2Cl2 (Methylene chloride).
Product of moments of inertia moments of inertia
396307.8amu3Å6   1.81468237681875E-114gm3 cm6
Geometric Data
picture of Methylene chloride

Point Group C2v

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCCl 1.767 0.002 1 4 1998Kuc rs
rCH 1.085 0.002 1 2 1998Kuc rs
aClCCl 112.2 0.1 4 1 5 1998Kuc rs
aHCH 112.1 0.2 2 1 3 1998Kuc rs
aHCCl 108.14865 0.2 2 1 4 derived from other angles

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.7690
H2 -0.9000 0.0000 1.3749
H3 0.9000 0.0000 1.3749
Cl4 0.0000 1.4666 -0.2166
Cl5 0.0000 -1.4666 -0.2166

Atom - Atom Distances bond lengths
Distances in Å
  C1 H2 H3 Cl4 Cl5
C1   1.08501.08501.76701.7670
H2 1.0850   1.80012.34392.3439
H3 1.08501.8001   2.34392.3439
Cl4 1.76702.34392.3439   2.9333
Cl5 1.76702.34392.34392.9333  

Calculated geometries for CH2Cl2 (Methylene chloride).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 112.100 H2 C1 Cl4 108.149
H2 C1 Cl5 108.149 H3 C1 Cl4 108.149
H3 C1 Cl5 108.149 Cl4 C1 Cl5 112.200

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 1 Atom 2
C1 H2
C1 H3
C1 Cl4
C1 Cl5
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
11.330 0.040 11.400   webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A1 C2v True       1.620 1952Mye/Gwi:1420-1427 MW μ0 ±0.02 D C2v 1 2
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for CH2Cl2 (Methylene chloride).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A1 C2v True       C2v 1 2

Calculated electric quadrupole moments for CH2Cl2 (Methylene chloride).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
6.659   1998Gus/Rui:163

Calculated electric dipole polarizability for CH2Cl2 (Methylene chloride).

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squib reference DOI
1952Mye/Gwi:1420-1427 RJ Myers, WD Gwinn "The Microwave Spectra, Structure, Dipole Moment, and Chlorine Nuclear Quadrupole Coupling Constants of Methylene Chloride" J. Chem. Phys. 20, 1420 (1952) 10.1063/1.1700773
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
1998Gus/Rui:163 M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215 10.1016/S0022-2860(97)00292-5
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 10.1007/978-3-642-45748-7 
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989  
Shim Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu 10.6028/NBS.NSRDS.39
webbook NIST Chemistry Webbook ( 10.18434/T4D303

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