National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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.1. (XV.A.)

Listing of experimental data for CBr4 (Carbon tetrabromide)

Other names
Tetrabromomethane; Methane, tetrabromo-; Methane tetrabromide; Carbon bromide; perbromomethane;
InChI=1S/CBr4/c2-1(3,4)5 HJUGFYREWKUQJT-UHFFFAOYSA-N BrC(Br)(Br)Br perbromomethane
State Conformation
1A1 TD
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 120.00 15.00 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation 150.00 15.00 kJ mol-1 Gurvich
Entropy (298.15K) entropy 358.06   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 20.36   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 90.96   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 (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 A1 267 webbook      
2 E 122 webbook      
3 T2 672 webbook      
4 T2 182 webbook      

vibrational zero-point energy: 1536.5 cm-1
Calculated vibrational frequencies for CBr4 (Carbon tetrabromide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.02124 0.02124 0.02124 1995Kuchitsu(II/23) from rg

Calculated rotational constants for CBr4 (Carbon tetrabromide).

Product of moments of inertia moments of inertia
4.999602E+08amu3Å6   2.28930372028262E-111gm3 cm6
Geometric Data
picture of Carbon tetrabromide

Point Group Td

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
rCBr 1.942 0.002 1 2 1995Kuchitsu(II/23) rg value
aBrCBr 109.4712 2 1 3 symmetry


Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.0000
Br2 1.1212 1.1212 1.1212
Br3 -1.1212 -1.1212 1.1212
Br4 -1.1212 1.1212 -1.1212
Br5 1.1212 -1.1212 -1.1212

Atom - Atom Distances bond lengths
Distances in Å

  C1 Br2 Br3 Br4 Br5
C1   1.94201.94201.94201.9420
Br2 1.9420   3.17133.17133.1713
Br3 1.94203.1713   3.17133.1713
Br4 1.94203.17133.1713   3.1713
Br5 1.94203.17133.17133.1713  

Calculated geometries for CBr4 (Carbon tetrabromide).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br2 C1 Br3 109.471 Br2 C1 Br4 109.471
Br2 C1 Br5 109.471 Br3 C1 Br4 109.471
Br3 C1 Br5 109.471 Br4 C1 Br5 109.471

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-Br 4


Atom 1 Atom 2
C1 Br2
C1 Br3
C1 Br4
C1 Br5
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
10.310 0.020     webbook

Electron Affinity (eV)

Electron Affinity unc. reference
2.060   webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
For a molecule with Td symmetry there is no dipole.
Electric quadrupole moment quadrupole
For a molecule with Td symmetry there is no quadrupole.

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squib reference DOI
1995Kuchitsu(II/23) Kuchitsu (ed.), Landolt-Bornstein: Group II: Molecules and Radicals Volume 23: Structure Data for Free Polyatomic Molecules. Springer. Berlin. 1995  
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 10.1351/pac198961061027
webbook NIST Chemistry Webbook (  

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