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	hartrees
Energy at 0K	-226.123341
Energy at 298.15K	-226.129341
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3704	3549	76.82
2	A'	3300	3163	0.68
3	A'	3282	3145	2.11
4	A'	3266	3131	4.33
5	A'	1589	1523	6.24
6	A'	1509	1446	6.16
7	A'	1454	1393	14.36
8	A'	1405	1347	2.91
9	A'	1295	1241	3.70
10	A'	1201	1151	2.12
11	A'	1162	1114	17.39
12	A'	1068	1024	26.38
13	A'	1064	1020	19.31
14	A'	941	902	5.35
15	A'	918	880	8.90
16	A"	895	858	4.35
17	A"	842	807	10.44
18	A"	757	726	77.85
19	A"	697	668	24.34
20	A"	639	613	0.01
21	A"	536	513	59.11

Atom	x (Å)	y (Å)
H1	2.104	0.729
C2	1.110	0.305
H3	1.263	-1.897
C4	0.662	-0.999
H5	-1.482	-1.679
C6	-0.744	-0.888
N7	-1.144	0.381
H8	-0.045	2.088
N9	0.000	1.083

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0804	2.7567	2.2506	4.3190	3.2747	3.2669	2.5431	2.1335
C2	1.0804		2.2072	1.3795	3.2641	2.2047	2.2558	2.1246	1.3551
H3	2.7567	2.2072		1.0797	2.7534	2.2464	3.3145	4.1943	3.2360
C4	2.2506	1.3795	1.0797		2.2491	1.4108	2.2741	3.1680	2.1850
H5	4.3190	3.2641	2.7534	2.2491		1.0818	2.0879	4.0321	3.1340
C6	3.2747	2.2047	2.2464	1.4108	1.0818		1.3309	3.0571	2.1061
N7	3.2669	2.2558	3.3145	2.2741	2.0879	1.3309		2.0304	1.3422
H8	2.5431	2.1246	4.1943	3.1680	4.0321	3.0571	2.0304		1.0068
N9	2.1335	1.3551	3.2360	2.1850	3.1340	2.1061	1.3422	1.0068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.011	H1	C2	N9	121.921
C2	C4	H3	127.255	C2	C4	C6	104.391
C2	N9	N7	113.503	C2	N9	H8	127.571
H3	C4	C6	128.354	C4	C2	N9	106.068
C4	C6	H5	128.445	C4	C6	N7	112.058
H5	C6	N7	119.496	C6	N7	N9	103.980
N7	N9	H8	118.927

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

using model chemistry: B3PW91/6-31G**

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	0.147
2	C	0.100
3	H	0.125
4	C	-0.233
5	H	0.131
6	C	0.070
7	N	-0.298
8	H	0.302
9	N	-0.344

	x	y	z	Total
	2.110	0.913	0.000	2.299
CHELPG
AIM
ESP

<r²>	79.582
(<r²>)^1/2	8.921

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

using model chemistry: B3PW91/6-31G**

States and conformations

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