CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	192.70	0.80	kJ mol^-1	1987JIM/ROU
Hfg(0K)		0.80	kJ mol^-1	1987JIM/ROU
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1

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'			1973Kud/Rao:140				reported 3200 but this seems too low
2	A'	3140		1973Kud/Rao:140
3	A'	3110		1973Kud/Rao:140
4	A'	1540		1973Kud/Rao:140
5	A'	1495		1973Kud/Rao:140
6	A'			1973Kud/Rao:140				1473 questionable
7	A'			1973Kud/Rao:140				1390 questionable
8	A'	1280		1973Kud/Rao:140
9	A'	1190		1973Kud/Rao:140
10	A'	1155		1973Kud/Rao:140
11	A'	1070		1973Kud/Rao:140
12	A'	965		1973Kud/Rao:140
13	A'	930		1973Kud/Rao:140
14	A"	990		1973Kud/Rao:140
15	A"	885		1973Kud/Rao:140
16	A"	693		1973Kud/Rao:140
17	A"	660		1973Kud/Rao:140
18	A"	640		1973Kud/Rao:140

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rNN	1.380		4	5			1987Kuchitsu(II/15)
rCN	1.329		1	7			1987Kuchitsu(II/15)	N has no H
rCN	1.348		1	2			1987Kuchitsu(II/15)	side where N has no H
rCN	1.305		2	4			1987Kuchitsu(II/15)	dependent, single N to side with a NH
rCN	1.377		5	7			1987Kuchitsu(II/15)	both have H
rNH	0.990		5	6			1987Kuchitsu(II/15)
rCH	1.054		2	3			1987Kuchitsu(II/15)
aCNN	102.7		4	5	7		1987Kuchitsu(II/15)	center N has no H
aNCN	113.8		1	2	4		1987Kuchitsu(II/15)	both N have no H
aCNN	108.9		4	5	7		1987Kuchitsu(II/15)	center N has H
aHNN	110.9		4	5	6		1987Kuchitsu(II/15)
aHCN	119.2		1	2	3		1987Kuchitsu(II/15)	to single N from C inbetween two N w/o H
aHCN	131		5	7	8		1987Kuchitsu(II/15)	C is next to NH to single N
aCNC	105.7		2	1	7		1987Kuchitsu(II/15)	dependent
aNCN	108.7		1	7	5		1987Kuchitsu(II/15)	dependent, one N has H

Bond Type	Count
H-C	2
H-N	1
C:N	4
N:N	1

Atom 1	Atom 2
N1	C2
N1	C5
C2	N3
C2	H6
N3	N4
N4	C5
N4	H7
C5	H8

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Experimental > One molecule all properties

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	0.810	2.580		2.700	1975Bol/Bro:261-266	+- 0.1

squib	reference	DOI
1973Kud/Rao:140	Kudchadker and Rao. Infrared Spectra & Normal Vibrations of Isomeric Triazoles. Indian J. of Chem. Vol. 11. pgs. 140-142.
1975Bol/Bro:261-266	K Bolton, RD Brown, FR Burden, A Mishra "THE MICROWAVE SPECTRUM AND STRUCTURE OF 1,2,4-TRLAZOLE" Journal of Molecular Structure, 27 (1975) 261-266	10.1016/0022-2860(75)87034-7
1987JIM/ROU	Jiminez, P.; Roux, M.V.; Turrion, C., Thermochemical properties of N-heterocyclic compounds. I. Enthalpies of combustion, vapour pressures and enthalpies of sublimation, and enthalpies of formation of pyrazole, imidazole, indazole, and benzimidazole, J. Chem. Thermodyn., 1987, 19, 985-992. [all data]	10.1016/0021-9614(87)90045-0
1987Kuchitsu(II/15)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for C2H3N3 (1H-1,2,4-Triazole)

Experimental data for C₂H₃N₃ (1H-1,2,4-Triazole)