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	hartrees
Energy at 0K	-224.700227
Energy at 298.15K	-224.706330
HF Energy	-224.700227
Nuclear repulsion energy	161.610433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3663	3528	98.45
2	A'	3338	3215	0.03
3	A'	3312	3191	0.87
4	A'	3306	3185	2.26
5	A'	1555	1498	15.43
6	A'	1459	1405	12.02
7	A'	1415	1363	8.48
8	A'	1371	1321	3.43
9	A'	1268	1222	2.07
10	A'	1165	1122	3.81
11	A'	1145	1103	19.87
12	A'	1079	1040	5.91
13	A'	1006	969	17.61
14	A'	962	926	3.51
15	A'	943	908	20.14
16	A"	961	926	0.50
17	A"	896	863	13.86
18	A"	797	767	92.53
19	A"	692	667	50.10
20	A"	664	640	7.27
21	A"	616	593	83.87

Atom	x (Å)	y (Å)
H1	2.073	0.628
C2	1.086	0.302
H3	1.202	-1.847
C4	0.631	-0.980
H5	-1.417	-1.669
C6	-0.740	-0.880
N7	-1.103	0.386
H8	0.008	2.048
N9	0.000	1.069

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0391	2.6238	2.1597	4.1779	3.1919	3.1852	2.5060	2.1191
C2	1.0391		2.1527	1.3607	3.1861	2.1758	2.1908	2.0515	1.3290
H3	2.6238	2.1527		1.0385	2.6251	2.1699	3.2097	4.0738	3.1536
C4	2.1597	1.3607	1.0385		2.1606	1.3748	2.2074	3.0909	2.1432
H5	4.1779	3.1861	2.6251	2.1606		1.0393	2.0790	3.9804	3.0825
C6	3.1919	2.1758	2.1699	1.3748	1.0393		1.3172	3.0218	2.0845
N7	3.1852	2.1908	3.2097	2.2074	2.0790	1.3172		1.9986	1.2972
H8	2.5060	2.0515	4.0738	3.0909	3.9804	3.0218	1.9986		0.9792
N9	2.1191	1.3290	3.1536	2.1432	3.0825	2.0845	1.2972	0.9792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	127.805	H1	C2	N9	126.543
C2	C4	H3	127.078	C2	C4	C6	105.385
C2	N9	N7	113.067	C2	N9	H8	124.748
H3	C4	C6	127.537	C4	C2	N9	105.651
C4	C6	H5	126.449	C4	C6	N7	110.149
H5	C6	N7	123.401	C6	N7	N9	105.748
N7	N9	H8	122.185

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

using model chemistry: HSEh1PBE/3-21G

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	0.248
2	C	0.121
3	H	0.215
4	C	-0.387
5	H	0.239
6	C	0.050
7	N	-0.305
8	H	0.366
9	N	-0.547

	x	y	z	Total
	2.185	0.938	0.000	2.378
CHELPG
AIM
ESP

	x	y	z
x	6.279	0.330	0.000
y	0.330	6.609	0.000
z	0.000	0.000	1.811

<r²>	80.940
(<r²>)^1/2	8.997

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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