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Experimental data for COHBr (Formyl bromide)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/CHBrO/c2-1-3/h1H AIFARXRIYKCEEV-UHFFFAOYSA-N O=CBr
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 Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A' 2912   webbook      
2 A' 1798   webbook      
3 A' 1271   webbook      
4 A' 646   webbook      
6 A" 893   webbook      

Calculated vibrational frequencies for COHBr (Formyl bromide).
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 COHBr (Formyl bromide).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Formyl bromide

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

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for COHBr (Formyl bromide).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
C1 O2
C1 H3
C1 Br4
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'
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 COHBr (Formyl bromide).
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 COHBr (Formyl bromide).

References
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squib reference DOI
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

Got a better number? Please email us at cccbdb@nist.gov


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