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	hartrees
Energy at 0K	-226.134855
Energy at 298.15K	-226.140869
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3666	3538	86.15
2	A'	3291	3176	0.33
3	A'	3271	3157	1.36
4	A'	3255	3141	3.23
5	A'	1577	1521	5.09
6	A'	1499	1446	4.44
7	A'	1448	1397	14.75
8	A'	1396	1347	1.57
9	A'	1278	1233	4.10
10	A'	1203	1161	2.53
11	A'	1151	1110	14.73
12	A'	1056	1019	40.65
13	A'	1049	1012	9.02
14	A'	934	901	4.56
15	A'	915	883	9.27
16	A"	895	863	4.04
17	A"	841	812	9.16
18	A"	754	728	75.67
19	A"	699	674	22.86
20	A"	639	617	0.10
21	A"	545	526	48.17

Atom	x (Å)	y (Å)
H1	2.111	0.731
C2	1.111	0.304
H3	1.265	-1.906
C4	0.662	-1.003
H5	-1.493	-1.679
C6	-0.747	-0.887
N7	-1.143	0.385
H8	-0.040	2.093
N9	0.000	1.082

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0868	2.7698	2.2601	4.3356	3.2839	3.2721	2.5459	2.1399
C2	1.0868		2.2159	1.3825	3.2736	2.2071	2.2558	2.1272	1.3567
H3	2.7698	2.2159		1.0862	2.7677	2.2555	3.3241	4.2066	3.2454
C4	2.2601	1.3825	1.0862		2.2584	1.4133	2.2768	3.1744	2.1879
H5	4.3356	3.2736	2.7677	2.2584		1.0884	2.0936	4.0416	3.1390
C6	3.2839	2.2071	2.2555	1.4133	1.0884		1.3321	3.0619	2.1058
N7	3.2721	2.2558	3.3241	2.2768	2.0936	1.3321		2.0324	1.3387
H8	2.5459	2.1272	4.2066	3.1744	4.0416	3.0619	2.0324		1.0111
N9	2.1399	1.3567	3.2454	2.1879	3.1390	2.1058	1.3387	1.0111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.117	H1	C2	N9	121.873
C2	C4	H3	127.270	C2	C4	C6	104.257
C2	N9	N7	113.626	C2	N9	H8	127.281
H3	C4	C6	128.473	C4	C2	N9	106.010
C4	C6	H5	128.569	C4	C6	N7	112.025
H5	C6	N7	119.405	C6	N7	N9	104.083
N7	N9	H8	119.093

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

using model chemistry: B3PW91/cc-pVDZ

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	0.028
2	C	0.125
3	H	0.002
4	C	-0.167
5	H	0.018
6	C	0.111
7	N	-0.204
8	H	0.115
9	N	-0.028

	x	y	z	Total
	1.974	1.018	0.000	2.221
CHELPG
AIM
ESP

<r²>	79.907
(<r²>)^1/2	8.939

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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