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	hartrees
Energy at 0K	-38.016504
Energy at 298.15K	-38.022820
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3937	3593	94.12
2	A'	3449	3147	2.22
3	A'	3427	3128	8.66
4	A'	3416	3117	2.09
5	A'	1696	1548	14.12
6	A'	1590	1451	18.75
7	A'	1517	1385	18.09
8	A'	1507	1376	10.55
9	A'	1383	1262	2.05
10	A'	1253	1144	1.13
11	A'	1206	1100	30.51
12	A'	1133	1034	3.04
13	A'	1114	1016	58.14
14	A'	1012	923	2.94
15	A'	1002	915	18.68
16	A"	1031	940	1.09
17	A"	994	907	6.18
18	A"	865	790	132.74
19	A"	734	670	79.94
20	A"	699	638	18.25
21	A"	654	597	60.30

Atom	x (Å)	y (Å)
H1	2.098	0.697
C2	1.108	0.294
H3	1.245	-1.902
C4	0.658	-1.011
H5	-1.498	-1.684
C6	-0.769	-0.903
N7	-1.157	0.367
H8	-0.046	2.081
N9	0.000	1.091

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0685	2.7353	2.2337	4.3123	3.2829	3.2711	2.5519	2.1344
C2	1.0685		2.2003	1.3803	3.2716	2.2263	2.2660	2.1272	1.3652
H3	2.7353	2.2003		1.0674	2.7512	2.2481	3.3041	4.1868	3.2420
C4	2.2337	1.3803	1.0674		2.2581	1.4307	2.2783	3.1706	2.2026
H5	4.3123	3.2716	2.7512	2.2581		1.0682	2.0794	4.0349	3.1539
C6	3.2829	2.2263	2.2481	1.4307	1.0682		1.3280	3.0700	2.1376
N7	3.2711	2.2660	3.3041	2.2783	2.0794	1.3280		2.0419	1.3649
H8	2.5519	2.1272	4.1868	3.1706	4.0349	3.0700	2.0419		0.9904
N9	2.1344	1.3652	3.2420	2.2026	3.1539	2.1376	1.3649	0.9904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	131.199	H1	C2	N9	122.107
C2	C4	H3	127.575	C2	C4	C6	104.730
C2	N9	N7	112.208	C2	N9	H8	128.430
H3	C4	C6	127.695	C4	C2	N9	106.694
C4	C6	H5	128.694	C4	C6	N7	111.294
H5	C6	N7	120.013	C6	N7	N9	105.074
N7	N9	H8	119.363

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

using model chemistry: HF/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	0.218
2	C	-0.196
3	H	0.213
4	C	-0.081
5	H	0.191
6	C	-0.344
7	N	-0.003
8	H	0.374
9	N	-0.372

	x	y	z	Total
	2.563	0.668	0.000	2.648
CHELPG
AIM
ESP

	x	y	z
x	6.756	0.293	0.000
y	0.293	7.211	0.000
z	0.000	0.000	3.442

<r²>	67.359
(<r²>)^1/2	8.207

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

using model chemistry: HF/CEP-121G

States and conformations

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