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	hartrees
Energy at 0K	-226.282631
Energy at 298.15K	-226.288644
Nuclear repulsion energy	163.449319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3668	3547	85.79
2	A'	3266	3158	0.31
3	A'	3248	3141	1.07
4	A'	3234	3127	2.71
5	A'	1566	1514	6.35
6	A'	1478	1429	6.70
7	A'	1421	1374	12.48
8	A'	1386	1340	5.21
9	A'	1283	1241	2.02
10	A'	1178	1140	0.20
11	A'	1143	1105	21.35
12	A'	1057	1022	5.99
13	A'	1048	1014	37.01
14	A'	943	912	4.77
15	A'	926	895	9.43
16	A"	907	877	4.43
17	A"	855	827	7.58
18	A"	759	734	95.78
19	A"	691	668	18.22
20	A"	641	620	0.09
21	A"	534	517	55.99

Atom	x (Å)	y (Å)
H1	2.098	0.727
C2	1.107	0.307
H3	1.263	-1.888
C4	0.663	-0.995
H5	-1.475	-1.680
C6	-0.743	-0.890
N7	-1.143	0.375
H8	-0.049	2.089
N9	0.000	1.085

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0762	2.7454	2.2422	4.3089	3.2692	3.2596	2.5425	2.1284
C2	1.0762		2.2003	1.3761	3.2588	2.2038	2.2509	2.1243	1.3534
H3	2.7454	2.2003		1.0753	2.7458	2.2402	3.3025	4.1875	3.2301
C4	2.2422	1.3761	1.0753		2.2452	1.4098	2.2667	3.1654	2.1836
H5	4.3089	3.2588	2.7458	2.2452		1.0776	2.0825	4.0302	3.1346
C6	3.2692	2.2038	2.2402	1.4098	1.0776		1.3268	3.0586	2.1103
N7	3.2596	2.2509	3.3025	2.2667	2.0825	1.3268		2.0328	1.3451
H8	2.5425	2.1243	4.1875	3.1654	4.0302	3.0586	2.0328		1.0049
N9	2.1284	1.3534	3.2301	2.1836	3.1346	2.1103	1.3451	1.0049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	131.835	H1	C2	N9	121.912
C2	C4	H3	127.249	C2	C4	C6	104.558
C2	N9	N7	113.045	C2	N9	H8	127.902
H3	C4	C6	128.193	C4	C2	N9	106.253
C4	C6	H5	128.521	C4	C6	N7	111.811
H5	C6	N7	119.668	C6	N7	N9	104.334
N7	N9	H8	119.053

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.180
2	C	0.239
3	H	0.166
4	C	-0.053
5	H	0.167
6	C	0.162
7	N	-0.624
8	H	0.204
9	N	-0.442

	x	y	z	Total
	2.153	0.788	0.000	2.293
CHELPG
AIM
ESP

	x	y	z
x	8.250	0.161	0.000
y	0.161	8.241	0.000
z	0.000	0.000	5.019

<r²>	80.140
(<r²>)^1/2	8.952

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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