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Experimental data for CH2Br2 (dibromomethane)

22 02 02 11 45
Other names
Methylene dibromide; Dibromomethane; Methane, dibromo-; Methylene bromide;
INChI INChIKey SMILES IUPAC name
InChI=1S/CH2Br2/c2-1-3/h1H2 FJBFPHVGVWTDIP-UHFFFAOYSA-N BrCBr Dibromomethane
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 10.00 15.00 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation 31.00 15.00 kJ mol-1 Gurvich
Entropy (298.15K) entropy 293.43   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 12.63   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 54.58   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 3009   webbook       CH2 s-stretch
2 A1 1382   webbook       CH2 sciss
3 A1 588   webbook       CBr2 s-str
4 A1 169   webbook       CBr2 sciss
5 A2 1095   webbook       CH2 twist
6 B1 3073   webbook       CH2 a-stretch
7 B1 812   webbook       CH2 rock
8 B2 1195   webbook       CH2 wag
9 B2 653   webbook       CBr2 a-str

vibrational zero-point energy: 5988.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CH2Br2 (dibromomethane).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.86831 0.04131 0.03973 1985Dav/Ger:269 79Br

Calculated rotational constants for CH2Br2 (dibromomethane).
Product of moments of inertia moments of inertia
3361678amu3Å6   1.5393029435016E-113gm3 cm6
Geometric Data
picture of dibromomethane

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
rCH 1.079 0.010 1 2 1971Cha/Mil:1539-1550 !assumed
rCBr 1.925 0.002 1 4 1971Cha/Mil:1539-1550 rs value
aHCH 110.9 0.8 2 1 3 1971Cha/Mil:1539-1550 rs value
aBrCBr 112.9 0.2 4 1 5 1971Cha/Mil:1539-1550 rs value
aHCBr 108.3 0.8 2 1 4 1971Cha/Mil:1539-1550 from aHCH and aBrCBr

These cartesians were determined using some assumed coordinate values. Cartesians
Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.9391
H2 -0.8887 0.0000 1.5510
H3 0.8887 0.0000 1.5510
Br4 0.0000 1.6043 -0.1248
Br5 0.0000 -1.6043 -0.1248

Atom - Atom Distances bond lengths
Distances in Å
  C1 H2 H3 Br4 Br5
C1   1.07901.07901.92501.9250
H2 1.0790   1.77742.48432.4843
H3 1.07901.7774   2.48432.4843
Br4 1.92502.48432.4843   3.2086
Br5 1.92502.48432.48433.2086  

Calculated geometries for CH2Br2 (dibromomethane).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 110.900 H2 C1 Br4 108.266
H2 C1 Br5 108.266 H3 C1 Br4 108.266
H3 C1 Br5 108.266 Br4 C1 Br5 112.900

Bond descriptions


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

Connectivity
Atom 1 Atom 2
C1 H2
C1 H3
C1 Br4
C1 Br5
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1
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