Bromomethylidyne

Formula: CBr
Molecular weight: 91.915
IUPAC Standard InChI: InChI=1S/CHBr/c1-2/h1H
IUPAC Standard InChIKey: PRCFIJGWTCBHPP-UHFFFAOYSA-N
CAS Registry Number: 3889-77-8
Chemical structure:
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Species with the same structure:
- HCBr radical
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- Gas phase thermochemistry data
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Constants of diatomic molecules

Data compiled by: Klaus P. Huber and Gerhard H. Herzberg

Symbols used in the table of constants
Symbol	Meaning
State	electronic state and / or symmetry symbol
T_e	minimum electronic energy (cm^-1)
ω_e	vibrational constant – first term (cm^-1)
ω_ex_e	vibrational constant – second term (cm^-1)
ω_ey_e	vibrational constant – third term (cm^-1)
B_e	rotational constant in equilibrium position (cm^-1)
α_e	rotational constant – first term (cm^-1)
γ_e	rotation-vibration interaction constant (cm^-1)
D_e	centrifugal distortion constant (cm^-1)
β_e	rotational constant – first term, centrifugal force (cm^-1)
r_e	internuclear distance (Å)
Trans.	observed transition(s) corresponding to electronic state
ν₀₀	position of 0-0 band (units noted in table)

Diatomic constants for ¹²C⁽⁷⁹⁾Br
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
A₂ ²Δ_5/2	1	2			[0.4956]			[0.0000012]		[1.815] 3	A₂ ← X₂ V	32753.1 Z
	↳Simons and Yarwood, 1961; missing citation
		2								[1.815] 3	(A₂ ← X₁)	(33218.4) H
	↳Simons and Yarwood, 1961; missing citation
A₁ ²Δ_3/2		2			4						(A₁ ← X₂)	(32699.1) H
	↳Simons and Yarwood, 1961; missing citation
		2									A₁ ← X₁ 5	33163.5
	↳Simons and Yarwood, 1961; missing citation
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
X₂ ²Π_3/2	6	2			[0.4877]			[0.0000006]		[1.823] 7
X₁ ²Π_1/2	0	2								[1.823] 7

Notes

A₀ = +28.

ΔG"(1/2) - ΔG'(1/2) = +93.7 (F₁) and ΔG"(1/2) - ΔG'(1/2)= +82.8 (F₂).

From the "true" B₀ = 0.4912.

Both v=0 and v=l of A₁ are predissociated.

Undegraded diffuse band.

A₀= +466.

From the "true" B₀ = 0.4872.

From the predissociation in A₁ ²Δ_3/2(v=0). Study of flame reactions Miller and Palmer, 1964 suggests 2.8₆ eV.

References

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Simons and Yarwood, 1961
Simons, J.P.; Yarwood, A.J., Decomposition of hot radicals. Part 1. The production of CCl and CBr from halogen-substituted methyl radicals, Trans. Faraday Soc., 1961, 57, 2167. [all data]

Miller and Palmer, 1964
Miller, W.J.; Palmer, H.B., Chemiluminescence and radical reactions in diffusion flames of alkali metals with organic halides, J. Chem. Phys., 1964, 40, 3701. [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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