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	hartrees
Energy at 0K	-39.070186
Energy at 298.15K	-39.076210
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3672	3578	56.74
2	A'	3265	3182	3.01
3	A'	3243	3161	8.46
4	A'	3234	3152	1.59
5	A'	1536	1497	9.77
6	A'	1443	1406	11.51
7	A'	1399	1363	11.06
8	A'	1357	1322	3.70
9	A'	1255	1223	1.89
10	A'	1147	1118	0.75
11	A'	1125	1096	20.54
12	A'	1054	1027	7.63
13	A'	1013	987	37.25
14	A'	924	901	3.05
15	A'	913	890	12.88
16	A"	903	880	2.78
17	A"	860	838	15.30
18	A"	768	749	120.38
19	A"	670	653	48.16
20	A"	633	617	6.63
21	A"	583	568	54.98

Atom	x (Å)	y (Å)
H1	2.126	0.709
C2	1.126	0.299
H3	1.263	-1.922
C4	0.665	-1.023
H5	-1.503	-1.714
C6	-0.766	-0.922
N7	-1.187	0.374
H8	-0.050	2.113
N9	0.000	1.105

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0811	2.7693	2.2666	4.3641	3.3212	3.3299	2.5896	2.1628
C2	1.0811		2.2256	1.4006	3.3114	2.2525	2.3139	2.1616	1.3846
H3	2.7693	2.2256		1.0802	2.7746	2.2626	3.3578	4.2436	3.2802
C4	2.2666	1.4006	1.0802		2.2753	1.4345	2.3192	3.2167	2.2295
H5	4.3641	3.3114	2.7746	2.2753		1.0812	2.1114	4.0938	3.1946
C6	3.3212	2.2525	2.2626	1.4345	1.0812		1.3628	3.1193	2.1676
N7	3.3299	2.3139	3.3578	2.3192	2.1114	1.3628		2.0781	1.3939
H8	2.5896	2.1616	4.2436	3.2167	4.0938	3.1193	2.0781		1.0095
N9	2.1628	1.3846	3.2802	2.2295	3.1946	2.1676	1.3939	1.0095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	131.522	H1	C2	N9	122.123
C2	C4	H3	127.099	C2	C4	C6	105.214
C2	N9	N7	112.772	C2	N9	H8	128.408
H3	C4	C6	127.687	C4	C2	N9	106.355
C4	C6	H5	128.947	C4	C6	N7	111.985
H5	C6	N7	119.068	C6	N7	N9	103.674
N7	N9	H8	118.820

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

using model chemistry: B3LYP/CEP-121G

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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Number	Element	Mulliken
1	H	0.186
2	C	-0.235
3	H	0.182
4	C	0.019
5	H	0.161
6	C	-0.396
7	N	0.044
8	H	0.334
9	N	-0.293

	x	y	z	Total
	2.391	0.776	0.000	2.514
CHELPG
AIM
ESP

	x	y	z
x	7.511	0.295	0.000
y	0.295	7.622	0.001
z	0.000	0.001	3.490

<r²>	68.634
(<r²>)^1/2	8.285

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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