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	hartrees
Energy at 0K	-226.152474
Energy at 298.15K	-226.158503
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3729	3548	80.43
2	A'	3321	3160	0.46
3	A'	3301	3141	1.59
4	A'	3287	3127	4.29
5	A'	1603	1526	6.39
6	A'	1523	1449	6.23
7	A'	1466	1395	15.55
8	A'	1419	1350	2.48
9	A'	1306	1242	4.00
10	A'	1214	1155	2.64
11	A'	1171	1114	17.26
12	A'	1077	1025	34.11
13	A'	1072	1020	12.03
14	A'	948	902	5.20
15	A'	924	879	9.14
16	A"	906	862	4.23
17	A"	852	811	9.63
18	A"	765	728	79.93
19	A"	703	669	24.77
20	A"	644	613	0.01
21	A"	544	517	60.30

Atom	x (Å)	y (Å)
H1	2.100	0.728
C2	1.108	0.305
H3	1.261	-1.894
C4	0.661	-0.998
H5	-1.480	-1.675
C6	-0.743	-0.886
N7	-1.141	0.381
H8	-0.045	2.084
N9	0.000	1.080

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0788	2.7529	2.2470	4.3123	3.2694	3.2600	2.5380	2.1296
C2	1.0788		2.2041	1.3772	3.2588	2.2009	2.2504	2.1203	1.3523
H3	2.7529	2.2041		1.0781	2.7498	2.2435	3.3083	4.1872	3.2306
C4	2.2470	1.3772	1.0781		2.2462	1.4091	2.2695	3.1623	2.1811
H5	4.3123	3.2588	2.7498	2.2462		1.0802	2.0842	4.0246	3.1283
C6	3.2694	2.2009	2.2435	1.4091	1.0802		1.3277	3.0512	2.1019
N7	3.2600	2.2504	3.3083	2.2695	2.0842	1.3277		2.0259	1.3386
H8	2.5380	2.1203	4.1872	3.1623	4.0246	3.0512	2.0259		1.0050
N9	2.1296	1.3523	3.2306	2.1811	3.1283	2.1019	1.3386	1.0050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.005	H1	C2	N9	121.917
C2	C4	H3	127.295	C2	C4	C6	104.348
C2	N9	N7	113.498	C2	N9	H8	127.554
H3	C4	C6	128.357	C4	C2	N9	106.078
C4	C6	H5	128.449	C4	C6	N7	112.012
H5	C6	N7	119.539	C6	N7	N9	104.064
N7	N9	H8	118.948

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	0.152
2	C	0.100
3	H	0.130
4	C	-0.243
5	H	0.135
6	C	0.070
7	N	-0.300
8	H	0.304
9	N	-0.349

	x	y	z	Total
	2.121	0.909	0.000	2.307
CHELPG
AIM
ESP

<r²>	79.338
(<r²>)^1/2	8.907

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)