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	hartrees
Energy at 0K	-226.113714
Energy at 298.15K	-226.119613
HF Energy	-226.113714
Nuclear repulsion energy	162.356470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3614	3563	62.71
2	A'	3218	3172	3.30
3	A'	3199	3154	4.71
4	A'	3183	3138	6.04
5	A'	1523	1501	4.98
6	A'	1443	1423	5.62
7	A'	1392	1372	10.03
8	A'	1340	1321	4.13
9	A'	1245	1227	2.27
10	A'	1155	1138	0.18
11	A'	1119	1103	16.26
12	A'	1034	1019	9.32
13	A'	1019	1005	35.69
14	A'	926	912	4.30
15	A'	913	900	10.62
16	A"	857	844	4.90
17	A"	805	793	16.65
18	A"	722	712	80.94
19	A"	677	667	21.84
20	A"	623	614	0.33
21	A"	500	492	53.72

Atom	x (Å)	y (Å)
H1	2.115	0.731
C2	1.119	0.308
H3	1.268	-1.901
C4	0.665	-1.003
H5	-1.487	-1.686
C6	-0.747	-0.895
N7	-1.153	0.383
H8	-0.048	2.096
N9	0.000	1.088

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0820	2.7648	2.2601	4.3372	3.2909	3.2858	2.5573	2.1446
C2	1.0820		2.2141	1.3874	3.2810	2.2196	2.2727	2.1350	1.3641
H3	2.7648	2.2141		1.0816	2.7634	2.2526	3.3285	4.2083	3.2475
C4	2.2601	1.3874	1.0816		2.2578	1.4164	2.2863	3.1802	2.1949
H5	4.3372	3.2810	2.7634	2.2578		1.0835	2.0959	4.0465	3.1478
C6	3.2909	2.2196	2.2526	1.4164	1.0835		1.3404	3.0711	2.1190
N7	3.2858	2.2727	3.3285	2.2863	2.0959	1.3404		2.0383	1.3515
H8	2.5573	2.1350	4.2083	3.1802	4.0465	3.0711	2.0383		1.0086
N9	2.1446	1.3641	3.2475	2.1949	3.1478	2.1190	1.3515	1.0086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.172	H1	C2	N9	121.999
C2	C4	H3	127.020	C2	C4	C6	104.820
C2	N9	N7	113.528	C2	N9	H8	127.704
H3	C4	C6	128.161	C4	C2	N9	105.828
C4	C6	H5	128.743	C4	C6	N7	111.822
H5	C6	N7	119.435	C6	N7	N9	104.002
N7	N9	H8	118.767

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

using model chemistry: B97D3/6-311G**

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	0.102
2	C	0.128
3	H	0.092
4	C	-0.298
5	H	0.096
6	C	0.080
7	N	-0.212
8	H	0.234
9	N	-0.221

	x	y	z	Total
	2.031	0.928	0.000	2.233
CHELPG
AIM
ESP

	x	y	z
x	7.452	0.286	0.000
y	0.286	7.549	0.000
z	0.000	0.000	3.321

<r²>	80.560
(<r²>)^1/2	8.976

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

using model chemistry: B97D3/6-311G**

States and conformations

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