Methane, bromochloro-
- Formula: CH2BrCl
- Molecular weight: 129.384
- IUPAC Standard InChI: InChI=1S/CH2BrCl/c2-1-3/h1H2
- IUPAC Standard InChIKey: JPOXNPPZZKNXOV-UHFFFAOYSA-N
- CAS Registry Number: 74-97-5
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Bromochloromethane; Chlorobromomethane; Halon 1011; Monochloromonobromomethane; CH2ClBr; Methylene chlorobromide; MIL-B-4394-B; UN 1887; Fluorocarbon 1011; Methylene bromide chloride; NSC 7294
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Gas phase ion energetics data
Go To: Top, Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data evaluated as indicated in comments:
L - Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| IE (evaluated) | 10.77 ± 0.01 | eV | N/A | N/A | L |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.77 | PE | Novak, Cvitas, et al., 1981 | LLK |
| 10.77 ± 0.01 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
| 10.75 ± 0.05 | EI | Harrison and Shannon, 1962 | RDSH |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| CH2Cl+ | 11.6 ± 0.1 | Br | EI | Harrison and Shannon, 1962 | RDSH |
De-protonation reactions
CHBrCl- + =
By formula: CHBrCl- + H+ = CH2BrCl
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 373.0 ± 3.1 | kcal/mol | G+TS | Born, Ingemann, et al., 2000 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 365.2 ± 3.0 | kcal/mol | IMRB | Born, Ingemann, et al., 2000 | gas phase; B |
Vibrational and/or electronic energy levels
Go To: Top, Gas phase ion energetics data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Takehiko Shimanouchi
Symmetry: Cs Symmetry Number σ = 1
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| a' | 1 | CH2 s-str | 3003 | A | 3003 S | gas | 2986 M p | liq. | ||
| a' | 2 | CH2 scis | 1482 | E | 1482 M | gas | 1410 M p | liq. | Corresponding freq. in liquid state is found at ν1407 cm(ν1). Band may assign to overton | |
| a' | 3 | CH2 wag | 1231 | B | 1231 S | gas | 1229 W p | liq. | ||
| a' | 4 | CCl str | 744 | B | 744 VS | gas | 731 M p | liq. | ||
| a' | 5 | CBr str | 614 | B | 614 S | gas | 606 S p | liq. | ||
| a' | 6 | CBrCl scis | 229 | C | 229 S p | liq. | ||||
| a | 7 | CH2 a-str | 3066 | B | 3066 W | gas | 3055 M dp | liq. | ||
| a | 8 | CH2 twist | 1128 | C | 1128 W | liq. | 1130 W | liq. | ||
| a | 9 | CH2 rock | 852 | B | 852 W | gas | 848 W | liq. | ||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| W | Weak |
| p | Polarized |
| dp | Depolarized |
| A | 0~1 cm-1 uncertainty |
| B | 1~3 cm-1 uncertainty |
| C | 3~6 cm-1 uncertainty |
| E | 15~30 cm-1 uncertainty |
References
Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Novak, Cvitas, et al., 1981
Novak, I.; Cvitas, T.; Klasinc, L.; Gusten, H.,
Photoelectron spectra of some halogenomethanes,
J. Chem. Soc. Faraday Trans. 2, 1981, 77, 2049. [all data]
Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J.,
Ionization potentials of some molecules,
J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]
Harrison and Shannon, 1962
Harrison, A.G.; Shannon, T.W.,
An electron impact study of chloromethyl and dichloromethyl derivatives,
Can. J. Chem., 1962, 40, 1730. [all data]
Born, Ingemann, et al., 2000
Born, M.; Ingemann, S.; Nibbering, N.M.M.,
Thermochemical properties of halogen-substituted methanes, methyl radicals, and carbenes in the gas phase,
Int. J. Mass Spectrom., 2000, 194, 2-3, 103-113, https://doi.org/10.1016/S1387-3806(99)00125-6
. [all data]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References
- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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