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Experimental data for C2H5Br (Ethyl bromide)

22 02 02 11 45
Other names
Halon 2001; Hydrobromic ether; Bromure d'ethyle; Monobromoethane; Bromoethane; Ethane, bromo-; Bromic ether; 1-Bromoethane;
INChI INChIKey SMILES IUPAC name
InChI=1S/C2H5Br/c1-2-3/h2H2,1H3 RDHPKYGYEGBMSE-UHFFFAOYSA-N CCBr Bromoethane
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
Hfg(298.15K) enthalpy of formation -63.60 2.10 kJ mol-1 1979Kud/Kud:519
Hfg(0K) enthalpy of formation   2.10 kJ mol-1 1979Kud/Kud:519
Entropy (298.15K) entropy     J K-1 mol-1  
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity     kJ mol-1  
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' 2988   webbook      
2 A' 2937   webbook      
3 A' 2880   webbook      
4 A' 1451   webbook      
5 A' 1451   webbook      
6 A' 1386   webbook      
7 A' 1252   webbook      
8 A' 1061   webbook      
9 A' 964   webbook      
10 A' 583   webbook      
11 A' 290   webbook      
12 A" 3018   webbook      
13 A" 2988   webbook      
14 A" 1451   webbook      
15 A" 1248   webbook      
16 A" 964   webbook      
17 A" 770   webbook      
18 A" 247   webbook      

vibrational zero-point energy: 13964.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C2H5Br (Ethyl 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 C2H5Br (Ethyl bromide).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Ethyl 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
rCH 1.093   1 6 1979Kud/Kud:519
rCH 1.087   2 4 1979Kud/Kud:519
rCBr 1.950   2 3 1979Kud/Kud:519
rCC 1.518   1 2 1979Kud/Kud:519
aHCH 108.9 6 1 7 1979Kud/Kud:519
aHCH 109.9 4 2 5 1979Kud/Kud:519
aCCBr 111 1 2 3 1979Kud/Kud:519
aHCC 112.2 1 2 4 1979Kud/Kud:519
aHCBr 105.4 3 2 4 1979Kud/Kud:519
aHCC 110 2 1 6 1979Kud/Kud:519 by symmetry

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C2H5Br (Ethyl bromide).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 1
C-Br 1
H-C 5

Connectivity
Atom 1 Atom 2
C1 C2
C1 H6
C1 H7
C1 H8
C2 Br3
C2 H4
C2 H5
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.290 0.010     webbook
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       2.030 NSRDS-NBS10 DT 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 C2H5Br (Ethyl 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 C2H5Br (Ethyl bromide).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
7.280   HCP_Polar

Calculated electric dipole polarizability for C2H5Br (Ethyl bromide).

References
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squib reference DOI
1979Kud/Kud:519 SA Kudchadker, AP Kudchadker "Ideal Gas Thermodynamic Properties of Selected Bromoethanes and Iodoethane" J. Phys. Chem. Ref. Data 8(2) 519, 1979 10.1063/1.555601
HCP_Polar TM Miller, Handbook of Chemistry and Physics Online (http://hbcponline.com/faces/documents/10_04/10_04_0001.xhtml)  
NSRDS-NBS10 R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967 10.6028/NBS.NSRDS.10
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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