CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-7.20	0.80	kJ mol^-1	webbook
Hfg(0K)		0.80	kJ mol^-1	webbook

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A'	2987		1975Dur/Tho:41-58
2	A'	2973		1975Dur/Tho:41-58
3	A'	2932		1975Dur/Tho:41-58
4	A'	1464
5	A'	1419		1975Dur/Tho:41-58
6	A'	1382		1975Dur/Tho:41-58
7	A'	1208		1975Dur/Tho:41-58
8	A'	1054		1975Dur/Tho:41-58
9	A'	954		1975Dur/Tho:41-58
10	A'	497		1971Dur/Pla:460-470
11	A'	257		1971Dur/Pla:460-470
12	A"	3026		1975Dur/Tho:41-58
13	A"	2989		1975Dur/Tho:41-58
14	A"	1452		1975Dur/Tho:41-58
15	A"	1201		1975Dur/Tho:41-58
16	A"			1975Dur/Tho:41-58				1049 in crystal
17	A"	741		1975Dur/Tho:41-58
18	A"	258		1971Dur/Pla:460-470

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCI	2.151	0.001	1	3			1988Ina/Fuj:456-468
rCC	1.521	0.002	1	2			1988Ina/Fuj:456-468
rHC	1.086	0.001	1	4			1988Ina/Fuj:456-468
rHC	1.093		2	6			1988Ina/Fuj:456-468	ass.
rHC	1.093	0.001	2	7			1988Ina/Fuj:456-468
aCCI	111.62	0.08	2	1	3		1988Ina/Fuj:456-468
aHCI	104.83	0.03	3	1	4		1988Ina/Fuj:456-468
aHCC	112.57	0.07	2	1	4		1988Ina/Fuj:456-468
aHCH	109.85	0.08	4	1	5		1988Ina/Fuj:456-468
aHCC	108.6	0.3	1	2	6		1988Ina/Fuj:456-468
aHCC	110.8	0.12	1	2	7		1988Ina/Fuj:456-468
aHCH	109.32	0.17	6	2	7		1988Ina/Fuj:456-468
aHCH	107.93	0.15	7	2	8		1988Ina/Fuj:456-468

Atom	x (Å)	y (Å)	z (Å)
C1	0.6978	-1.5456	0.0000
C2	-0.4442	-2.5499	0.0000
I3	-0.0277	0.4797	0.0000
H4	1.3175	-1.6190	0.8890
H5	1.3175	-1.6190	-0.8890
H6	-0.0222	-3.5577	0.0000
H7	-1.0739	-2.4217	0.8836
H8	-1.0739	-2.4217	-0.8836

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5208	2.1513	1.0862	1.0862	2.1370	2.1650	2.1650
C2	1.5208		3.0581	2.1819	2.1819	1.0925	1.0925	1.0925
I3	2.1513	3.0581		2.6466	2.6466	4.0374	3.2083	3.2083
H4	1.0862	2.1819	2.6466		1.7781	2.5186	2.5225	3.0831
H5	1.0862	2.1819	2.6466	1.7781		2.5186	3.0831	2.5225
H6	2.1370	1.0925	4.0374	2.5186	2.5186		1.7825	1.7825
H7	2.1650	1.0925	3.2083	2.5225	3.0831	1.7825		1.7671
H8	2.1650	1.0925	3.2083	3.0831	2.5225	1.7825	1.7671

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.605	C1	C2	H7	110.811
C1	C2	H8	110.811	C2	C1	I3	111.622
C2	C1	H4	112.570	C2	C1	H5	112.570
I3	C1	H4	104.834	I3	C1	H5	104.834
H4	C1	H5	109.866	H6	C2	H7	109.324
H6	C2	H8	109.324	H7	C2	H8	107.945

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A^'	C_s	True	1.884	0.598		1.976	1988Ina/Fuj:456-468		C_s	2	3

squib	reference	DOI
1971Dur/Pla:460-470	JR Durig, CM Player Jr., J. Bragin "Low-Frequency Vibrations of Molecular Solids. XI. Torsional Frequencies and Barriers to Internal Rotation of Some Single Methyl Rotors in the Solid State" J. Chem. Phys. 54, 460 (1971)	10.1063/1.1674864
1975Dur/Tho:41-58	JR Durig, JW Thompson, VW Thyagesan, JD Witt "Vibrational Spectra of Ethyl Iodides" J. Mol. Struct., 24 (1975) 41-58	10.1016/0022-2860(75)85064-2
1988Ina/Fuj:456-468	T INAGUSA, M FUJITAKE, M HAYASHI "Microwave Spectrum, rs Structure, Dipole Moment, and Nuclear Quadrupole Coupling Constant Tensor of Ethyl Iodide" JOURNAL OF MOLECULAR SPECTROSCOPY 128,456-468 (1988)	10.1016/0022-2852(88)90162-2
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-C	1
H-C	5
C-I	1

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Experimental data for C2H5I (Ethyl iodide)

Experimental data for C₂H₅I (Ethyl iodide)