CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	179.40	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'	3523		1999Bil/End:157
2	A'	3155		1999Bil/End:157
3	A'	3137		1999Bil/End:157
4	A'	3126		1999Bil/End:157
5	A'	1531		1999Bil/End:157
6	A'	1447		1999Bil/End:157
7	A'	1395		1999Bil/End:157
8	A'	1358		1999Bil/End:157
9	A'	1254		1999Bil/End:157
10	A'	1159		1999Bil/End:157
11	A'	1121		1999Bil/End:157
12	A'	1054		1999Bil/End:157
13	A'	1009		1999Bil/End:157
14	A'	924		1999Bil/End:157
15	A'	908		1999Bil/End:157
16	A"	879		1999Bil/End:157
17	A"	833		1999Bil/End:157
18	A"	745		1999Bil/End:157
19	A"	674		1999Bil/End:157
20	A"	623		1999Bil/End:157
21	A"	516		1999Bil/End:157

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rNN	1.351		7	9			1976Hellwege(II/7)
rCN	1.332		6	7			1976Hellwege(II/7)
rCC	1.417		4	6			1976Hellwege(II/7)
rCC	1.374		2	4			1976Hellwege(II/7)
rCN	1.360		2	9			1976Hellwege(II/7)
rNH	1.002		8	9			1976Hellwege(II/7)
rCH	1.083		5	6			1976Hellwege(II/7)	C with =N
rCH	1.080		3	4			1976Hellwege(II/7)	with =C, no N
rCH	1.082		1	2			1976Hellwege(II/7)	with =C and N
aCNN	104.1		2	9	7		1976Hellwege(II/7)
aCCN	112		4	6	7		1976Hellwege(II/7)
aCCC	104.5		2	4	6		1976Hellwege(II/7)
aCCN	106.4		4	2	9		1976Hellwege(II/7)
aCNN	113		2	9	7		1976Hellwege(II/7)
aHCN	119.3		5	6	7		1976Hellwege(II/7)
aHCC	127.9		3	4	6		1976Hellwege(II/7)
aHCN	121.4		1	2	9		1976Hellwege(II/7)
aHNN	118.4		7	9	8		1976Hellwege(II/7)

Atom	x (Å)	y (Å)
H1	2.1058	0.7427
C2	1.1145	0.3089
H3	1.2784	-1.8907
C4	0.6770	-0.9936
H5	-1.4718	-1.6882
C6	-0.7364	-0.8931
N7	-1.1466	0.3741
H8	-0.2175	2.0664
N9	0.0000	1.0883

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0820	2.7603	2.2485	4.3252	3.2793	3.2731	2.6739	2.1339
C2	1.0820		2.2057	1.3740	3.2676	2.2070	2.2620	2.2052	1.3600
H3	2.7603	2.2057		1.0800	2.7576	2.2482	3.3181	4.2304	3.2417
C4	2.2485	1.3740	1.0800		2.2583	1.4170	2.2795	3.1881	2.1892
H5	4.3252	3.2676	2.7576	2.2583		1.0830	2.0878	3.9586	3.1424
C6	3.2793	2.2070	2.2482	1.4170	1.0830		1.3320	3.0047	2.1138
N7	3.2731	2.2620	3.3181	2.2795	2.0878	1.3320		1.9305	1.3508
H8	2.6739	2.2052	4.2304	3.1881	3.9586	3.0047	1.9305		1.0020
N9	2.1339	1.3600	3.2417	2.1892	3.1424	2.1138	1.3508	1.0020

	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
H1	C2	C4	132.200	H1	C2	N9	121.400
C2	C4	H3	127.600	C2	C4	C6	104.500
C2	N9	N7	113.117	C2	N9	H8	137.500
H3	C4	C6	127.900	C4	C2	N9	106.400
C4	C6	H5	128.700	C4	C6	N7	112.000
H5	C6	N7	119.300	C6	N7	N9	103.983
N7	N9	H8	109.383

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	1.640	1.488		2.214	1967Kir:1312	x=a; y=b	C_s	2	3

squib	reference	DOI
1967Kir:1312	WH Kirchhoff "The Microwave Spectrum and Dipole Moment of Pyrazole" J. Am. Chem. Soc. 89:6 1312 (1967)	10.1021/ja00982a006
1974Nyg/Chr:401	L Nygaard, D Christen, JT Nielsen, EJ Pedersen, O Snerling, E Vestergaard, GO Sorensen "J. Mol. Struct. 22 (1974) 401-413	10.1016/0022-2860(74)85010-6
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
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
1990Mil:8533	KJ Miller "Additivity Methods in Molecular Polarizability" J. Am. Chem. Soc. 1990, 112, 8533-8542	10.1021/ja00179a044
1999Bil/End:157	Billes, Endredi, and Jalsovsky. Vibrational spectroscopy of diazoles. J. Mol. Struct. (Theochem) Vol. 465. pgs. 157-172.	10.1016/S0166-1280(98)00326-1
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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

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Experimental data for C3H4N2 (1H-Pyrazole)

Experimental data for C₃H₄N₂ (1H-Pyrazole)