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	hartrees
Energy at 0K	-226.175949
Energy at 298.15K	-226.181762
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3564	3555	46.81
2	A'	3182	3174	4.21
3	A'	3165	3158	7.73
4	A'	3153	3145	6.13
5	A'	1514	1510	5.39
6	A'	1430	1427	6.20
7	A'	1378	1374	9.32
8	A'	1330	1327	5.35
9	A'	1230	1227	1.83
10	A'	1129	1126	0.53
11	A'	1105	1102	17.36
12	A'	1026	1023	7.80
13	A'	1000	997	34.33
14	A'	912	910	6.13
15	A'	899	897	9.49
16	A"	837	835	6.65
17	A"	785	783	18.97
18	A"	707	706	84.05
19	A"	668	667	20.22
20	A"	617	616	0.36
21	A"	467	466	58.34

Atom	x (Å)	y (Å)
H1	2.121	0.736
C2	1.122	0.310
H3	1.277	-1.905
C4	0.670	-1.005
H5	-1.486	-1.696
C6	-0.746	-0.899
N7	-1.162	0.379
H8	-0.052	2.109
N9	0.000	1.096

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0859	2.7723	2.2658	4.3506	3.3009	3.3028	2.5710	2.1515
C2	1.0859		2.2200	1.3899	3.2906	2.2257	2.2857	2.1487	1.3704
H3	2.7723	2.2200		1.0855	2.7711	2.2592	3.3415	4.2281	3.2612
C4	2.2658	1.3899	1.0855		2.2648	1.4205	2.2963	3.1962	2.2050
H5	4.3506	3.2906	2.7711	2.2648		1.0873	2.1002	4.0660	3.1630
C6	3.3009	2.2257	2.2592	1.4205	1.0873		1.3444	3.0872	2.1304
N7	3.3028	2.2857	3.3415	2.2963	2.1002	1.3444		2.0551	1.3657
H8	2.5710	2.1487	4.2281	3.1962	4.0660	3.0872	2.0551		1.0141
N9	2.1515	1.3704	3.2612	2.2050	3.1630	2.1304	1.3657	1.0141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.079	H1	C2	N9	121.886
C2	C4	H3	127.053	C2	C4	C6	104.734
C2	N9	N7	113.315	C2	N9	H8	127.984
H3	C4	C6	128.214	C4	C2	N9	106.035
C4	C6	H5	128.645	C4	C6	N7	112.270
H5	C6	N7	119.086	C6	N7	N9	103.647
N7	N9	H8	118.701

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

using model chemistry: BLYP/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	0.198
2	C	0.041
3	H	0.179
4	C	-0.362
5	H	0.183
6	C	-0.040
7	N	-0.164
8	H	0.339
9	N	-0.374

	x	y	z	Total
	2.039	0.952	0.000	2.250
CHELPG
AIM
ESP

<r²>	81.312
(<r²>)^1/2	9.017

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

using model chemistry: BLYP/6-311G*

States and conformations

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