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	hartrees
Energy at 0K	-226.162066
Energy at 298.15K	-226.168096
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3726	3547	92.57
2	A'	3319	3159	0.13
3	A'	3301	3142	1.28
4	A'	3290	3131	2.44
5	A'	1594	1517	6.92
6	A'	1514	1441	6.91
7	A'	1459	1388	15.93
8	A'	1414	1346	2.90
9	A'	1303	1240	4.03
10	A'	1210	1152	3.00
11	A'	1166	1110	20.40
12	A'	1073	1021	39.53
13	A'	1068	1017	11.04
14	A'	946	900	3.49
15	A'	923	878	8.64
16	A"	904	860	6.13
17	A"	852	811	9.11
18	A"	761	725	110.89
19	A"	697	663	21.95
20	A"	639	609	0.01
21	A"	554	527	61.16

Atom	x (Å)	y (Å)
H1	2.101	0.728
C2	1.108	0.306
H3	1.261	-1.895
C4	0.661	-0.999
H5	-1.483	-1.676
C6	-0.745	-0.888
N7	-1.140	0.381
H8	-0.046	2.087
N9	0.000	1.082

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0790	2.7548	2.2486	4.3159	3.2726	3.2596	2.5407	2.1305
C2	1.0790		2.2062	1.3790	3.2622	2.2040	2.2495	2.1225	1.3532
H3	2.7548	2.2062		1.0784	2.7531	2.2447	3.3082	4.1910	3.2334
C4	2.2486	1.3790	1.0784		2.2489	1.4105	2.2689	3.1657	2.1836
H5	4.3159	3.2622	2.7531	2.2489		1.0801	2.0848	4.0275	3.1314
C6	3.2726	2.2040	2.2447	1.4105	1.0801		1.3284	3.0552	2.1058
N7	3.2596	2.2495	3.3082	2.2689	2.0848	1.3284		2.0266	1.3385
H8	2.5407	2.1225	4.1910	3.1657	4.0275	3.0552	2.0266		1.0056
N9	2.1305	1.3532	3.2334	2.1836	3.1314	2.1058	1.3385	1.0056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	131.979	H1	C2	N9	121.913
C2	C4	H3	127.305	C2	C4	C6	104.384
C2	N9	N7	113.378	C2	N9	H8	127.651
H3	C4	C6	128.311	C4	C2	N9	106.107
C4	C6	H5	128.617	C4	C6	N7	111.834
H5	C6	N7	119.549	C6	N7	N9	104.296
N7	N9	H8	118.971

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

using model chemistry: mPW1PW91/6-31+G**

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	0.179
2	C	-0.252
3	H	0.168
4	C	0.035
5	H	0.166
6	C	-0.258
7	N	-0.165
8	H	0.338
9	N	-0.212

	x	y	z	Total
	2.256	0.850	0.000	2.410
CHELPG
AIM
ESP

<r²>	79.970
(<r²>)^1/2	8.943

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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