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II.A.1. (XV.A.)

Listing of experimental data for COHBr (COHBr)

INChI SMILES IUPAC name
InChI=1S/CHBrO/c2-1-3/h1H 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 (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
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 (COHBr).
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 (COHBr).

Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6

Geometric Data
picture of COHBr

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 (COHBr).

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
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for COHBr (COHBr).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for COHBr (COHBr).

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

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