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	hartrees
Energy at 0K	-224.941313
Energy at 298.15K	-224.947346
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3622	3484	82.92
2	A'	3314	3188	0.21
3	A'	3289	3164	1.14
4	A'	3283	3158	3.29
5	A'	1540	1482	13.93
6	A'	1439	1385	10.82
7	A'	1397	1344	7.85
8	A'	1357	1306	3.88
9	A'	1247	1200	2.08
10	A'	1151	1108	5.79
11	A'	1124	1082	18.69
12	A'	1068	1028	5.56
13	A'	982	945	9.61
14	A'	954	918	4.36
15	A'	927	892	23.42
16	A"	945	909	0.57
17	A"	883	850	12.73
18	A"	785	755	83.88
19	A"	681	655	36.84
20	A"	655	630	4.57
21	A"	582	560	88.59

Atom	x (Å)	y (Å)
H1	2.118	0.726
C2	1.121	0.320
H3	1.287	-1.880
C4	0.680	-0.992
H5	-1.444	-1.726
C6	-0.737	-0.913
N7	-1.183	0.358
H8	-0.064	2.117
N9	0.000	1.110

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0764	2.7350	2.2399	4.3241	3.2923	3.3211	2.5876	2.1522
C2	1.0764		2.2054	1.3834	3.2807	2.2301	2.3043	2.1532	1.3714
H3	2.7350	2.2054		1.0753	2.7351	2.2427	3.3329	4.2190	3.2543
C4	2.2399	1.3834	1.0753		2.2475	1.4196	2.3009	3.1968	2.2086
H5	4.3241	3.2807	2.7351	2.2475		1.0768	2.1005	4.0833	3.1819
C6	3.2923	2.2301	2.2427	1.4196	1.0768		1.3477	3.1046	2.1532
N7	3.3211	2.3043	3.3329	2.3009	2.1005	1.3477		2.0846	1.4013
H8	2.5876	2.1532	4.2190	3.1968	4.0833	3.1046	2.0846		1.0097
N9	2.1522	1.3714	3.2543	2.2086	3.1819	2.1532	1.4013	1.0097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	130.770	H1	C2	N9	122.637
C2	C4	H3	127.085	C2	C4	C6	105.422
C2	N9	N7	112.412	C2	N9	H8	128.815
H3	C4	C6	127.493	C4	C2	N9	106.593
C4	C6	H5	127.868	C4	C6	N7	112.472
H5	C6	N7	119.661	C6	N7	N9	103.101
N7	N9	H8	118.773

All results from a given calculation for C₃H₄N₂ (1H-Pyrazole)

using model chemistry: B3LYP/3-21G*

States and conformations

	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
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Number	Element	Mulliken
1	H	0.216
2	C	0.137
3	H	0.181
4	C	-0.341
5	H	0.207
6	C	0.070
7	N	-0.299
8	H	0.344
9	N	-0.515

	x	y	z	Total
	2.142	0.925	0.000	2.334
CHELPG
AIM
ESP

	x	y	z
x	6.339	0.338	-0.000
y	0.338	6.700	-0.000
z	-0.000	-0.000	1.803

<r²>	81.423
(<r²>)^1/2	9.023

All results from a given calculation for C3H4N2 (1H-Pyrazole)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Pyrazole)