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	hartrees
Energy at 0K	-226.198601
Energy at 298.15K	-226.204546
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3666	3520	64.39
2	A'	3292	3161	1.35
3	A'	3275	3145	3.67
4	A'	3260	3131	6.50
5	A'	1585	1522	6.57
6	A'	1500	1440	6.88
7	A'	1442	1385	13.03
8	A'	1397	1342	4.78
9	A'	1291	1240	2.49
10	A'	1186	1139	0.64
11	A'	1156	1110	17.74
12	A'	1067	1024	7.27
13	A'	1055	1013	35.59
14	A'	941	903	6.13
15	A'	922	885	9.16
16	A"	889	854	4.34
17	A"	834	801	10.18
18	A"	753	723	71.09
19	A"	693	666	22.26
20	A"	637	612	0.04
21	A"	498	478	61.08

Atom	x (Å)	y (Å)
H1	2.106	0.732
C2	1.113	0.307
H3	1.267	-1.897
C4	0.665	-1.000
H5	-1.479	-1.685
C6	-0.744	-0.892
N7	-1.150	0.378
H8	-0.051	2.095
N9	0.000	1.087

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0806	2.7601	2.2531	4.3249	3.2805	3.2756	2.5515	2.1362
C2	1.0806		2.2094	1.3813	3.2697	2.2102	2.2640	2.1331	1.3592
H3	2.7601	2.2094		1.0802	2.7544	2.2480	3.3192	4.2036	3.2419
C4	2.2531	1.3813	1.0802		2.2518	1.4134	2.2790	3.1763	2.1904
H5	4.3249	3.2697	2.7544	2.2518		1.0822	2.0899	4.0413	3.1427
C6	3.2805	2.2102	2.2480	1.4134	1.0822		1.3332	3.0658	2.1141
N7	3.2756	2.2640	3.3192	2.2790	2.0899	1.3332		2.0383	1.3509
H8	2.5515	2.1331	4.2036	3.1763	4.0413	3.0658	2.0383		1.0089
N9	2.1362	1.3592	3.2419	2.1904	3.1427	2.1141	1.3509	1.0089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.080	H1	C2	N9	121.802
C2	C4	H3	127.256	C2	C4	C6	104.525
C2	N9	N7	113.317	C2	N9	H8	127.908
H3	C4	C6	128.219	C4	C2	N9	106.118
C4	C6	H5	128.430	C4	C6	N7	112.114
H5	C6	N7	119.456	C6	N7	N9	103.926
N7	N9	H8	118.774

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

using model chemistry: B3LYP/6-31G*

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	CHELPG	ESP
1	H	0.157	0.118	0.131
2	C	0.076	-0.063	-0.059
3	H	0.136	0.129	0.165
4	C	-0.227	-0.252	-0.314
5	H	0.141	0.070	0.097
6	C	0.044	0.182	0.158
7	N	-0.278	-0.443	-0.437
8	H	0.346	0.275	0.294
9	N	-0.394	-0.016	-0.035

	x	y	z	Total
	2.102	0.900	0.000	2.286
CHELPG	2.069	0.895	0.000	2.254
AIM
ESP	2.098	0.901	0.000	2.283

	x	y	z
x	6.852	0.301	0.000
y	0.301	7.113	-0.000
z	0.000	-0.000	2.526

<r²>	80.006
(<r²>)^1/2	8.945

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

using model chemistry: B3LYP/6-31G*

States and conformations

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