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	hartrees
Energy at 0K	-226.219000
Energy at 298.15K	-226.224976
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3680	3548	85.69
2	A'	3286	3169	0.33
3	A'	3270	3153	1.98
4	A'	3259	3142	2.86
5	A'	1570	1514	6.73
6	A'	1485	1431	8.20
7	A'	1432	1381	13.49
8	A'	1389	1340	5.16
9	A'	1284	1238	2.31
10	A'	1181	1138	0.78
11	A'	1147	1106	21.78
12	A'	1059	1021	8.42
13	A'	1051	1013	40.25
14	A'	938	904	4.13
15	A'	919	886	8.73
16	A"	893	861	5.69
17	A"	841	811	9.29
18	A"	752	725	105.43
19	A"	686	661	20.51
20	A"	632	610	0.00
21	A"	527	508	60.88

Atom	x (Å)	y (Å)
H1	2.107	0.731
C2	1.113	0.308
H3	1.267	-1.897
C4	0.665	-1.001
H5	-1.483	-1.685
C6	-0.746	-0.893
N7	-1.148	0.379
H8	-0.049	2.096
N9	0.000	1.089

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0802	2.7591	2.2531	4.3269	3.2831	3.2745	2.5522	2.1375
C2	1.0802		2.2103	1.3829	3.2725	2.2135	2.2627	2.1331	1.3604
H3	2.7591	2.2103		1.0797	2.7576	2.2493	3.3186	4.2048	3.2442
C4	2.2531	1.3829	1.0797		2.2543	1.4154	2.2786	3.1783	2.1933
H5	4.3269	3.2725	2.7576	2.2543		1.0813	2.0906	4.0441	3.1456
C6	3.2831	2.2135	2.2493	1.4154	1.0813		1.3341	3.0700	2.1184
N7	3.2745	2.2627	3.3186	2.2786	2.0906	1.3341		2.0395	1.3504
H8	2.5522	2.1331	4.2048	3.1783	4.0441	3.0700	2.0395		1.0083
N9	2.1375	1.3604	3.2442	2.1933	3.1456	2.1184	1.3504	1.0083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	131.959	H1	C2	N9	121.870
C2	C4	H3	127.242	C2	C4	C6	104.555
C2	N9	N7	113.174	C2	N9	H8	127.847
H3	C4	C6	128.203	C4	C2	N9	106.171
C4	C6	H5	128.590	C4	C6	N7	111.896
H5	C6	N7	119.515	C6	N7	N9	104.204
N7	N9	H8	118.979

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

using model chemistry: B3LYP/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	ESP
1	H	0.149	0.131
2	C	-0.196	-0.055
3	H	0.134	0.167
4	C	0.045	-0.325
5	H	0.136	0.097
6	C	-0.178	0.195
7	N	-0.198	-0.489
8	H	0.315	0.294
9	N	-0.206	-0.015

	x	y	z	Total
	2.263	0.818	0.000	2.407
CHELPG
AIM
ESP	2.242	0.786	0.000	2.376

	x	y	z
x	7.993	0.155	-0.002
y	0.155	7.936	0.001
z	-0.002	0.001	4.662

<r²>	80.745
(<r²>)^1/2	8.986

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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