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	hartrees
Energy at 0K	-226.115195
Energy at 298.15K	-226.121171
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3687	3527	69.48
2	A'	3303	3160	0.97
3	A'	3286	3144	3.30
4	A'	3270	3129	6.06
5	A'	1592	1523	6.57
6	A'	1514	1449	6.29
7	A'	1456	1393	14.30
8	A'	1407	1346	3.28
9	A'	1300	1244	3.74
10	A'	1203	1151	2.06
11	A'	1166	1116	16.84
12	A'	1071	1024	18.88
13	A'	1067	1020	26.53
14	A'	942	902	5.31
15	A'	920	880	8.95
16	A"	891	852	4.69
17	A"	836	800	11.81
18	A"	754	721	80.74
19	A"	698	668	23.15
20	A"	639	612	0.06
21	A"	523	500	61.47

Atom	x (Å)	y (Å)
H1	2.104	0.731
C2	1.110	0.306
H3	1.263	-1.898
C4	0.663	-0.999
H5	-1.482	-1.680
C6	-0.744	-0.888
N7	-1.145	0.381
H8	-0.049	2.090
N9	0.000	1.083

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0810	2.7600	2.2524	4.3211	3.2758	3.2675	2.5456	2.1332
C2	1.0810		2.2089	1.3801	3.2653	2.2051	2.2561	2.1272	1.3549
H3	2.7600	2.2089		1.0805	2.7539	2.2465	3.3152	4.1976	3.2370
C4	2.2524	1.3801	1.0805		2.2497	1.4105	2.2741	3.1701	2.1851
H5	4.3211	3.2653	2.7539	2.2497		1.0825	2.0882	4.0327	3.1348
C6	3.2758	2.2051	2.2465	1.4105	1.0825		1.3310	3.0578	2.1064
N7	3.2675	2.2561	3.3152	2.2741	2.0882	1.3310		2.0299	1.3426
H8	2.5456	2.1272	4.1976	3.1701	4.0327	3.0578	2.0299		1.0082
N9	2.1332	1.3549	3.2370	2.1851	3.1348	2.1064	1.3426	1.0082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.091	H1	C2	N9	121.860
C2	C4	H3	127.292	C2	C4	C6	104.397
C2	N9	N7	113.516	C2	N9	H8	127.752
H3	C4	C6	128.311	C4	C2	N9	106.049
C4	C6	H5	128.476	C4	C6	N7	112.067
H5	C6	N7	119.457	C6	N7	N9	103.970
N7	N9	H8	118.731

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	H	0.188	0.141
2	C	0.056	-0.074
3	H	0.169	0.177
4	C	-0.276	-0.329
5	H	0.172	0.107
6	C	0.020	0.144
7	N	-0.279	-0.436
8	H	0.367	0.300
9	N	-0.416	-0.031

	x	y	z	Total
	2.117	0.916	0.000	2.307
CHELPG
AIM
ESP	2.110	0.920	0.000	2.302

<r²>	79.603
(<r²>)^1/2	8.922

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

using model chemistry: B3PW91/6-31G*

States and conformations

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