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 CHBr (bromomethylene)

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
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 A' 2902 webbook       CH str
2 A' 1118 webbook       bend
3 A' 676 webbook       CBr str

vibrational zero-point energy: 2348.1 cm-1
Calculated vibrational frequencies for CHBr (bromomethylene).
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 CHBr (bromomethylene).

Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of bromomethylene

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


Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å


Calculated geometries for CHBr (bromomethylene).

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 1
C-Br 1


Atom 1 Atom 2
C1 Br2
C1 H3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'
2005 3 webbook 3A"

Electron Affinity (eV)

Electron Affinity unc. reference
1.454 0.005 webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for CHBr (bromomethylene).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for CHBr (bromomethylene).

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