CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	108.20	kJ mol^-1	TRC
Hfg(0K)	124.80	kJ mol^-1	TRC
Entropy (298.15K)	270.72	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	13.04	kJ mol^-1	TRC
Heat Capacity (298.15K)	71.60	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	3531		2001Mel/Lie:239
2	A₁	3149		2001Mel/Lie:239
3	A₁	3128		2001Mel/Lie:239
4	A₁	1472		2001Mel/Lie:239
5	A₁	1401		2001Mel/Lie:239
6	A₁	1148		2001Mel/Lie:239
7	A₁	1075		2001Mel/Lie:239
8	A₁	1017		2001Mel/Lie:239
9	A₁	882		2001Mel/Lie:239
10	A₂	864		2001Mel/Lie:239
11	A₂	692		2001Mel/Lie:239
12	A₂	614		2001Mel/Lie:239
13	B₁	827		2001Mel/Lie:239
14	B₁	722		2001Mel/Lie:239
15	B₁	621		2001Mel/Lie:239
16	B₁	475		2001Mel/Lie:239
17	B₂	3143		2001Mel/Lie:239
18	B₂	3119		2001Mel/Lie:239
19	B₂	1519		2001Mel/Lie:239
20	B₂	1424		2001Mel/Lie:239
21	B₂	1288		2001Mel/Lie:239
22	B₂	1134		2001Mel/Lie:239
23	B₂	1049		2001Mel/Lie:239
24	B₂	866		2001Mel/Lie:239

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCN	1.370		1	3			1969Nyg/Nie:491
rCC	1.382		3	5			1969Nyg/Nie:491
rCC	1.417		5	6			1969Nyg/Nie:491
rNH	0.996		1	2			1969Nyg/Nie:491
rCH	1.076		3	7			1969Nyg/Nie:491
aCNC	109.8		3	1	4		1969Nyg/Nie:491
aCCN	107.7		1	3	5		1969Nyg/Nie:491
aCCC	104.7		3	5	6		1969Nyg/Nie:491
aHCN	121.5		1	3	7		1969Nyg/Nie:491
aHCC	127.1		6	5	9		1969Nyg/Nie:491
aHNC	125.1		2	1	3		1969Nyg/Nie:491	by symmetry
aHCC	130.8		5	3	7		1969Nyg/Nie:491	by symmetry
aHCC	128.2		3	5	9		1969Nyg/Nie:491	by symmetry

Atom	y (Å)	z (Å)
N1	0.0000	1.1218
H2	0.0000	2.1178
C3	1.1209	0.3341
C4	-1.1209	0.3341
C5	0.7076	-0.9847
C6	-0.7076	-0.9847
H7	2.1084	0.7614
H8	-2.1084	0.7614
H9	1.3566	-1.8429
H10	-1.3566	-1.8429

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		0.9960	1.3700	1.3700	2.2222	2.2222	2.1390	2.1390	3.2604	3.2604
H2	0.9960		2.1067	2.1067	3.1822	3.1822	2.5070	2.5070	4.1866	4.1866
C3	1.3700	2.1067		2.2417	1.3820	2.2544	1.0760	3.2574	2.1897	3.2981
C4	1.3700	2.1067	2.2417		2.2544	1.3820	3.2574	1.0760	3.2981	2.1897
C5	2.2222	3.1822	1.3820	2.2544		1.4152	2.2385	3.3134	1.0760	2.2355
C6	2.2222	3.1822	2.2544	1.3820	1.4152		3.3134	2.2385	2.2355	1.0760
H7	2.1390	2.5070	1.0760	3.2574	2.2385	3.3134		4.2167	2.7106	4.3346
H8	2.1390	2.5070	3.2574	1.0760	3.3134	2.2385	4.2167		4.3346	2.7106
H9	3.2604	4.1866	2.1897	3.2981	1.0760	2.2355	2.7106	4.3346		2.7133
H10	3.2604	4.1866	3.2981	2.1897	2.2355	1.0760	4.3346	2.7106	2.7133

	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
N1	C3	C5	107.700	N1	C3	H7	121.500
N1	C4	C6	107.700	N1	C4	H8	121.500
H2	N1	C3	125.100	H2	N1	C4	125.100
C3	N1	C4	109.800	C3	C5	C6	107.400
C3	C5	H9	125.500	C4	C6	C5	107.400
C4	C6	H10	125.500	C5	C3	H7	130.800
C5	C6	H10	127.100	C6	C4	H8	130.800
C6	C5	H9	127.100

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_2v	True				1.840	NSRDS-NBS10	DT	C_2v	1	2

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1969Nyg/Nie:491	Nygaard, Nielsen, Kirchheiner, Maltesen, Rastrup-Andersen, Sorensen, Microwave Spectra of Isotopic Pyrroles. Molecular Structure, Dipole Moment, and 14N Quadrupole Coupling Constants of Pyrrole, J. Mol. Sturct., Vole 3, pgs. 491-506	10.1016/0022-2860(69)80031-1
1971Fly/Ben:225	WH Flygare, RC Benson "The molecular Zeeman effect in diamagnetic molecules and the determination of molecular magnetic moments (g values), magnetic susceptibilities, and molecular quadrupole moments" Mol. Phys. 1971, 20 (2), 225-250	10.1080/00268977100100221
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
2001Mel/Lie:239	A Mellouki, J Lievin, M Herman "The vibrational spectrum of pyrrole (C4H5N) and furan in the gas phase" Chem. Phys. 271 (2001) 239-266	10.1016/S0301-0104(01)00447-5
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
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	2
C=C	2
C-C	1
H-N	1
H-C	4

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Experimental data for C4H5N (Pyrrole)

Experimental data for C₄H₅N (Pyrrole)