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	hartrees
Energy at 0K	-226.102155
Energy at 298.15K	-226.108176
HF Energy	-226.102155
Nuclear repulsion energy	163.506639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3690	3495	89.17
2	A'	3328	3151	0.15
3	A'	3287	3113	0.32
4	A'	3274	3101	3.59
5	A'	1617	1531	7.56
6	A'	1530	1449	7.27
7	A'	1468	1390	17.40
8	A'	1428	1352	2.45
9	A'	1308	1239	4.90
10	A'	1221	1157	3.72
11	A'	1172	1110	17.55
12	A'	1079	1022	33.76
13	A'	1073	1016	9.67
14	A'	949	898	4.88
15	A'	925	876	9.33
16	A"	908	860	0.35
17	A"	856	811	14.98
18	A"	769	729	74.32
19	A"	706	669	23.67
20	A"	644	610	0.18
21	A"	543	514	70.78

Atom	x (Å)	y (Å)
H1	2.070	0.633
C2	1.082	0.298
H3	1.202	-1.854
C4	0.630	-0.982
H5	-1.427	-1.656
C6	-0.739	-0.871
N7	-1.098	0.391
H8	0.008	2.043
N9	0.000	1.062

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0432	2.6346	2.1645	4.1799	3.1867	3.1772	2.4975	2.1138
C2	1.0432		2.1560	1.3583	3.1806	2.1645	2.1818	2.0484	1.3240
H3	2.6346	2.1560		1.0428	2.6362	2.1759	3.2138	4.0757	3.1538
C4	2.1645	1.3583	1.0428		2.1643	1.3735	2.2068	3.0884	2.1388
H5	4.1799	3.1806	2.6362	2.1643		1.0438	2.0734	3.9679	3.0698
C6	3.1867	2.1645	2.1759	1.3735	1.0438		1.3118	3.0083	2.0693
N7	3.1772	2.1818	3.2138	2.2068	2.0734	1.3118		1.9882	1.2867
H8	2.4975	2.0484	4.0757	3.0884	3.9679	3.0083	1.9882		0.9813
N9	2.1138	1.3240	3.1538	2.1388	3.0698	2.0693	1.2867	0.9813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	128.171	H1	C2	N9	126.081
C2	C4	H3	127.275	C2	C4	C6	104.802
C2	N9	N7	113.376	C2	N9	H8	124.716
H3	C4	C6	127.923	C4	C2	N9	105.747
C4	C6	H5	126.560	C4	C6	N7	110.513
H5	C6	N7	122.927	C6	N7	N9	105.562
N7	N9	H8	121.908

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

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	H	0.192
2	C	0.057
3	H	0.172
4	C	-0.272
5	H	0.174
6	C	0.019
7	N	-0.280
8	H	0.373
9	N	-0.435

	x	y	z	Total
	2.123	0.936	0.000	2.320
CHELPG
AIM
ESP

	x	y	z
x	6.728	0.281	0.000
y	0.281	7.021	0.000
z	0.000	0.000	2.528

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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