CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	64.40	kJ mol^-1	TRC
Hfg(0K)	71.50	kJ mol^-1	TRC
Entropy (298.15K)	243.40	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	12.09	kJ mol^-1	TRC
Heat Capacity (298.15K)	52.22	J K^-1 mol^-1	TRC

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	A₁	2954		Shim
2	A₁	2267		Shim
3	A₁	1385		Shim
4	A₁	920		Shim
5	E	3009		Shim
6	E	1448		Shim
7	E	1041		Shim
8	E	362		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCN	1.157		2	3			1966Herzberg
rCC	1.458		1	2			1966Herzberg
rCH	1.104		1	4			1966Herzberg
aHCH	109.5		4	1	5		1966Herzberg
aHCC	109.44		2	1	4		1966Herzberg	from symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.0000
C2	0.0000	0.0000	1.4580
N3	0.0000	0.0000	2.6150
H4	0.0000	-1.0410	-0.3675
H5	0.9016	0.5205	-0.3675
H6	0.9016	-0.5205	-0.3675

	C1	C2	N3	H4	H5	H6
C1		1.4580	2.6150	1.1040	1.1040	1.1040
C2	1.4580		1.1570	2.1015	2.1015	2.1015
N3	2.6150	1.1570		3.1589	3.1589	3.1589
H4	1.1040	2.1015	3.1589		1.8031	1.0410
H5	1.1040	2.1015	3.1589	1.8031		1.0410
H6	1.1040	2.1015	3.1589	1.0410	1.0410

	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	N3	180.000	C2	C1	H4	109.442
C2	C1	H5	109.442	C2	C1	H6	109.442
H4	C1	H5	109.500	H4	C1	H6	56.262
H5	C1	H6	56.262

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	¹A₁	C_3v	True				3.919	1974Hel/Hel(II/6)	MW ±0.002 D μ₀	C_3v	1	1

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1974Hel/Hel(II/6)	Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974.	10.1007/b19951
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
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
TRC	Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C#N	1
C-C	1
H-C	3

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Experimental data for CH3CN (Acetonitrile)

Experimental data for CH₃CN (Acetonitrile)