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Experimental data for CH2BrCl (Methane, bromochloro-)

22 02 02 11 45
Other names
Bromochloromethane; Chlorobromomethane; Monochloromonobromomethane; Methylene chlorobromide;
INChI INChIKey SMILES IUPAC name
InChI=1S/CH2BrCl/c2-1-3/h1H2 JPOXNPPZZKNXOV-UHFFFAOYSA-N ClCBr Bromochloromethane
State Conformation
1A' CS
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 -20.70 7.00 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   7.00 kJ mol-1 webbook
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 A' 3003   webbook       CH2 s-stretch
2 A' 1482   webbook       CH2 sciss
3 A' 1231   webbook       CH2 wag
4 A' 744   webbook       CCl stretch
5 A' 614   webbook       CBr stretch
6 A' 229   webbook       CBrCl sciss
7 A" 3066   webbook       CH2 a-str
8 A" 1128   webbook       CH2 twist
9 A" 852   webbook       CH2 rock

vibrational zero-point energy: 6174.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CH2BrCl (Methane, bromochloro-).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for CH2BrCl (Methane, bromochloro-).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Methane, bromochloro-

Point Group Cs


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 1.755 0.008 1 3 1987Kuchitsu(II/15)
rCBr 1.928 0.007 1 2 1987Kuchitsu(II/15)
rHC 1.115   1 4 1987Kuchitsu(II/15) assumed
aHCH 109.5 4 1 5 1987Kuchitsu(II/15) assumed
aClCBr 113.3 0.6 2 1 3 1987Kuchitsu(II/15)
aHCBr 109.3 2.5 2 1 4 1987Kuchitsu(II/15)

These cartesians were determined using some assumed coordinate values. Cartesians
Atom x (Å) y (Å) z (Å)
C1 0.0000 1.0160 0.0000
Br2 -0.8381 -0.7203 0.0000
Cl3 1.7644 0.9400 0.0000
H4 -0.3303 1.5682 0.9106
H5 -0.3303 1.5682 -0.9106

Atom - Atom Distances bond lengths
Distances in Å
  C1 Br2 Cl3 H4 H5
C1   1.92801.76601.11501.1150
Br2 1.9280   3.08702.51492.5149
Cl3 1.76603.0870   2.36892.3689
H4 1.11502.51492.3689   1.8211
H5 1.11502.51492.36891.8211  

Calculated geometries for CH2BrCl (Methane, bromochloro-).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br2 C1 Cl3 113.300 Br2 C1 H4 108.499
Br2 C1 H5 108.499 Cl3 C1 H4 108.499
Cl3 C1 H5 108.499 H4 C1 H5 109.500

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-Cl 1
C-Br 1

Connectivity
Atom 1 Atom 2
C1 Br2
C1 Cl3
C1 H4
C1 H5
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.770 0.010     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 1A' Cs True           Cs 2 3
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 CH2BrCl (Methane, bromochloro-).
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 1A' Cs True       Cs 2 3

Calculated electric quadrupole moments for CH2BrCl (Methane, bromochloro-).

References
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squib reference DOI
1987Kuchitsu(II/15) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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