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	hartrees
Energy at 0K	-226.144185
Energy at 298.15K	-226.150190
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3713	3521	74.07
2	A'	3324	3153	0.67
3	A'	3307	3136	2.41
4	A'	3293	3123	4.85
5	A'	1607	1524	6.69
6	A'	1528	1449	6.31
7	A'	1467	1391	15.42
8	A'	1422	1348	2.80
9	A'	1311	1243	4.17
10	A'	1216	1153	2.73
11	A'	1175	1114	17.18
12	A'	1079	1023	30.88
13	A'	1075	1019	14.98
14	A'	949	900	5.18
15	A'	926	878	9.07
16	A"	901	854	4.52
17	A"	847	803	10.87
18	A"	763	723	82.84
19	A"	704	667	23.64
20	A"	644	611	0.06
21	A"	531	503	62.60

Atom	x (Å)	y (Å)
H1	2.100	0.730
C2	1.108	0.305
H3	1.261	-1.895
C4	0.661	-0.998
H5	-1.481	-1.675
C6	-0.743	-0.886
N7	-1.141	0.381
H8	-0.047	2.085
N9	0.000	1.080

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0794	2.7555	2.2487	4.3143	3.2705	3.2606	2.5399	2.1295
C2	1.0794		2.2052	1.3776	3.2598	2.2012	2.2509	2.1225	1.3524
H3	2.7555	2.2052		1.0789	2.7514	2.2442	3.3095	4.1899	3.2314
C4	2.2487	1.3776	1.0789		2.2472	1.4092	2.2699	3.1640	2.1810
H5	4.3143	3.2598	2.7514	2.2472		1.0808	2.0841	4.0247	3.1283
C6	3.2705	2.2012	2.2442	1.4092	1.0808		1.3278	3.0515	2.1017
N7	3.2606	2.2509	3.3095	2.2699	2.0841	1.3278		2.0253	1.3386
H8	2.5399	2.1225	4.1899	3.1640	4.0247	3.0515	2.0253		1.0063
N9	2.1295	1.3524	3.2314	2.1810	3.1283	2.1017	1.3386	1.0063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.098	H1	C2	N9	121.849
C2	C4	H3	127.298	C2	C4	C6	104.346
C2	N9	N7	113.536	C2	N9	H8	127.675
H3	C4	C6	128.357	C4	C2	N9	106.053
C4	C6	H5	128.500	C4	C6	N7	112.027
H5	C6	N7	119.473	C6	N7	N9	104.038
N7	N9	H8	118.789

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

using model chemistry: mPW1PW91/6-31G*

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
1	H	0.193
2	C	0.055
3	H	0.175
4	C	-0.287
5	H	0.177
6	C	0.019
7	N	-0.280
8	H	0.370
9	N	-0.422

	x	y	z	Total
	2.127	0.912	0.000	2.314
CHELPG
AIM
ESP

<r²>	79.359
(<r²>)^1/2	8.908

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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