CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	51.46		kJ mol^-1	webbook
Hfg(0K)			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'	3001		webbook
2	A'	2955		webbook
3	A'	2900		webbook
4	A'	2254		webbook
5	A'	1465		webbook
6	A'	1433		webbook
7	A'	1387		webbook
8	A'	1319		webbook
9	A'	1077		webbook
10	A'	1005		webbook
11	A'	836		webbook
12	A'	545		webbook
13	A'	226		webbook
14	A"	3001		webbook
15	A"	2849		webbook
16	A"	1465		webbook
17	A"	1256		webbook
18	A"	1022		webbook
19	A"	786		webbook
20	A"	378		webbook
21	A"	222		webbook

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.526	0.001	1	2			2008Dem/Mar:169-175
rCC	1.468	0.002	2	3			2008Dem/Mar:169-175
rCN	1.153	0.002	3	4			2008Dem/Mar:169-175
rCH	1.088	0.001	2	8			2008Dem/Mar:169-175
rCH	1.087	0.001	1	5			2008Dem/Mar:169-175
aCCC	111.68	0.04	1	2	3		2008Dem/Mar:169-175
aCCN	178.792		2	3	4		2008Dem/Mar:169-175	fixed at calculated value
aCCH	111.14	0.09	1	2	8		2008Dem/Mar:169-175
aCCH	109.83	0.1	2	1	5		2008Dem/Mar:169-175
aCCH	110.84	0.06	2	1	6		2008Dem/Mar:169-175
dCCCH	120.25	0.08	3	1	2	8	2008Dem/Mar:169-175
dCCCH	60.19	0.06	3	2	1	6	2008Dem/Mar:169-175

Atom	x (Å)	y (Å)	z (Å)
C1	1.6496	-0.4761	0.0000
C2	0.6231	0.6533	0.0000
C3	-0.7514	0.1368	0.0000
N4	-1.8220	-0.2914	0.0000
H5	2.6544	-0.0612	0.0000
H6	1.5359	-1.1019	0.8815
H7	1.5359	-1.1019	-0.8815
H8	0.7374	1.2873	0.8763
H9	0.7374	1.2873	-0.8763

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5262	2.4780	3.4765	1.0871	1.0870	1.0870	2.1702	2.1702
C2	1.5262		1.4683	2.6213	2.1533	2.1659	2.1659	1.0876	1.0876
C3	2.4780	1.4683		1.1531	3.4116	2.7465	2.7465	2.0756	2.0756
N4	3.4765	2.6213	1.1531		4.4823	3.5650	3.5650	3.1322	3.1322
H5	1.0871	2.1533	3.4116	4.4823		1.7638	1.7638	2.5022	2.5022
H6	1.0870	2.1659	2.7465	3.5650	1.7638		1.7630	2.5191	3.0718
H7	1.0870	2.1659	2.7465	3.5650	1.7638	1.7630		3.0718	2.5191
H8	2.1702	1.0876	2.0756	3.1322	2.5022	2.5191	3.0718		1.7526
H9	2.1702	1.0876	2.0756	3.1322	2.5022	3.0718	2.5191	1.7526

	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	C3	111.673	C1	C2	H8	111.142
C1	C2	H9	111.142	C2	C1	H5	109.831
C2	C1	H6	110.835	C2	C1	H7	110.835
C2	C3	N4	178.795	C3	C2	H8	107.663
C3	C2	H9	107.663	H5	C1	H6	108.446
H5	C1	H7	108.446	H6	C1	H7	108.375
H8	C2	H9	107.356

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	3.816	1.235		4.011	2011Kra/Zbi:83-87	x=a, y=b	C_s	2	3

squib	reference	DOI
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
2008Dem/Mar:169-175	J Demaison, L Margulès, H Mäder, M Sheng, HD Rudolph "Torsional barrier and equilibrium structure of ethyl cyanide" J. Mol. Spect. 252 (2008) 169–175	10.1016/j.jms.2008.08.002
2011Kra/Zbi:83-87	A Krasnicki, Z Kisiel "Electric dipole moments of acrylonitrile and of propionitrile measured in supersonic expansion" J. Mol. Spect. 270, 83-87, 2011	10.1016/j.jms.2011.08.006
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-C	2
H-C	5
C#N	1

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Experimental data for C2H5CN (ethyl cyanide)

Experimental data for C₂H₅CN (ethyl cyanide)