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	hartrees
Energy at 0K	-39.088289
Energy at 298.15K	-39.094262
Nuclear repulsion energy	84.017871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3697	3538	77.84
2	A'	3292	3151	0.74
3	A'	3270	3130	1.79
4	A'	3256	3117	5.53
5	A'	1582	1514	7.54
6	A'	1497	1433	7.17
7	A'	1463	1401	14.50
8	A'	1404	1344	1.18
9	A'	1284	1229	6.12
10	A'	1205	1154	4.41
11	A'	1156	1106	15.13
12	A'	1059	1013	41.66
13	A'	1048	1003	9.79
14	A'	907	868	3.65
15	A'	886	848	7.24
16	A"	914	875	0.89
17	A"	862	825	18.74
18	A"	774	741	126.21
19	A"	683	654	28.66
20	A"	624	597	0.52
21	A"	548	525	56.69

Atom	x (Å)	y (Å)
H1	2.120	0.744
C2	1.121	0.311
H3	1.275	-1.921
C4	0.671	-1.017
H5	-1.507	-1.683
C6	-0.756	-0.893
N7	-1.151	0.388
H8	-0.047	2.104
N9	0.000	1.090

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0886	2.7956	2.2805	4.3641	3.3089	3.2904	2.5575	2.1478
C2	1.0886		2.2367	1.4019	3.2990	2.2297	2.2739	2.1396	1.3654
H3	2.7956	2.2367		1.0872	2.7923	2.2758	3.3494	4.2356	3.2696
C4	2.2805	1.4019	1.0872		2.2775	1.4317	2.3010	3.2017	2.2111
H5	4.3641	3.2990	2.7923	2.2775		1.0902	2.1016	4.0583	3.1561
C6	3.3089	2.2297	2.2758	1.4317	1.0902		1.3411	3.0793	2.1223
N7	3.2904	2.2739	3.3494	2.3010	2.1016	1.3411		2.0401	1.3484
H8	2.5575	2.1396	4.2356	3.2017	4.0583	3.0793	2.0401		1.0145
N9	2.1478	1.3654	3.2696	2.2111	3.1561	2.1223	1.3484	1.0145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.207	H1	C2	N9	121.732
C2	C4	H3	127.495	C2	C4	C6	103.784
C2	N9	N7	113.834	C2	N9	H8	127.439
H3	C4	C6	128.721	C4	C2	N9	106.061
C4	C6	H5	128.622	C4	C6	N7	112.118
H5	C6	N7	119.260	C6	N7	N9	104.203
N7	N9	H8	118.727

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

using model chemistry: B1B95/CEP-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
1	H	0.293
2	C	-0.619
3	H	0.333
4	C	0.052
5	H	0.277
6	C	-0.719
7	N	0.091
8	H	0.349
9	N	-0.057

	x	y	z	Total
	2.165	0.938	0.000	2.360
CHELPG
AIM
ESP

	x	y	z
x	7.105	0.246	0.000
y	0.246	7.224	0.000
z	0.000	0.000	3.191

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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