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	hartrees
Energy at 0K	-226.163771
Energy at 298.15K	-226.169773
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3694	3556	63.36
2	A'	3278	3156	1.84
3	A'	3260	3138	4.37
4	A'	3246	3125	5.08
5	A'	1585	1526	6.04
6	A'	1507	1450	6.24
7	A'	1444	1390	14.65
8	A'	1400	1348	3.53
9	A'	1294	1246	3.51
10	A'	1200	1155	2.00
11	A'	1157	1114	18.79
12	A'	1063	1023	28.38
13	A'	1059	1019	21.70
14	A'	945	910	4.53
15	A'	925	891	9.64
16	A"	888	855	5.36
17	A"	836	805	13.68
18	A"	748	720	99.30
19	A"	699	673	22.27
20	A"	642	618	0.24
21	A"	539	518	63.80

Atom	x (Å)	y (Å)
H1	2.102	0.728
C2	1.109	0.304
H3	1.261	-1.895
C4	0.661	-0.998
H5	-1.485	-1.674
C6	-0.744	-0.886
N7	-1.141	0.381
H8	-0.046	2.086
N9	0.000	1.081

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0799	2.7550	2.2488	4.3167	3.2719	3.2615	2.5414	2.1315
C2	1.0799		2.2052	1.3776	3.2618	2.2022	2.2510	2.1231	1.3539
H3	2.7550	2.2052		1.0794	2.7548	2.2450	3.3091	4.1905	3.2330
C4	2.2488	1.3776	1.0794		2.2495	1.4095	2.2690	3.1642	2.1823
H5	4.3167	3.2618	2.7548	2.2495		1.0813	2.0829	4.0254	3.1298
C6	3.2719	2.2022	2.2450	1.4095	1.0813		1.3272	3.0526	2.1034
N7	3.2615	2.2510	3.3091	2.2690	2.0829	1.3272		2.0264	1.3390
H8	2.5414	2.1231	4.1905	3.1642	4.0254	3.0526	2.0264		1.0055
N9	2.1315	1.3539	3.2330	2.1823	3.1298	2.1034	1.3390	1.0055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.065	H1	C2	N9	121.879
C2	C4	H3	127.250	C2	C4	C6	104.395
C2	N9	N7	113.414	C2	N9	H8	127.660
H3	C4	C6	128.355	C4	C2	N9	106.056
C4	C6	H5	128.662	C4	C6	N7	111.971
H5	C6	N7	119.367	C6	N7	N9	104.163
N7	N9	H8	118.926

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

using model chemistry: B3PW91/6-311G*

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	0.227
2	C	0.060
3	H	0.205
4	C	-0.445
5	H	0.211
6	C	-0.017
7	N	-0.194
8	H	0.365
9	N	-0.410

	x	y	z	Total
	2.107	0.957	0.000	2.314
CHELPG
AIM
ESP

<r²>	79.637
(<r²>)^1/2	8.924

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

using model chemistry: B3PW91/6-311G*

States and conformations

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