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)	-63.60	2.10	kJ mol-1	1979Kud/Kud:519
Hfg(0K)		2.10	kJ mol-1	1979Kud/Kud:519
Entropy (298.15K)			J K-1 mol-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol-1

Information can also be found for this species in the NIST Chemistry Webbook

Vibrational levels (cm^-1)

Mode Number	Symmetry	Frequency (cm-1)	Frequency Reference	Intensity (km mol-1)	Int. unc.	Intensity Reference	Comment
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: 13,964.5 cm^-1
Calculated vibrational frequencies for C₂H₅Br (Ethyl bromide).

Rotational Constants (cm^-1)
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
	amu3Å6		0	gm3 cm6

Geometric Data

Point Group C_s

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
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	Degeneracy	squib
0	1

Ionization Energies (eV)

Ionization Energy	I.E. unc.	vertical I.E.	v.I.E. unc.	Electron Affinity	E.A. unc.	reference
10.290	0.010					webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment
Calculated electric dipole moments for C₂H₅Br (Ethyl bromide).
Electric quadrupole moment
Calculated electric quadrupole moments for C₂H₅Br (Ethyl bromide).

References

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

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