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	hartrees
Energy at 0K	-226.039688
Energy at 298.15K	-226.045747
HF Energy	-226.039688
Nuclear repulsion energy	164.056398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3698	3554	84.65
2	A'	3289	3161	0.34
3	A'	3270	3143	1.34
4	A'	3256	3129	3.18
5	A'	1585	1523	6.00
6	A'	1502	1444	5.14
7	A'	1445	1389	14.39
8	A'	1404	1349	2.64
9	A'	1295	1244	3.74
10	A'	1206	1159	1.71
11	A'	1159	1114	17.67
12	A'	1065	1024	36.40
13	A'	1061	1020	10.12
14	A'	947	911	4.92
15	A'	925	889	9.68
16	A"	910	875	4.41
17	A"	857	824	8.04
18	A"	764	734	89.95
19	A"	705	677	19.51
20	A"	646	621	0.25
21	A"	558	536	52.80

Atom	x (Å)	y (Å)
H1	2.070	0.635
C2	1.082	0.298
H3	1.202	-1.854
C4	0.629	-0.982
H5	-1.429	-1.654
C6	-0.739	-0.869
N7	-1.098	0.391
H8	0.008	2.040
N9	0.000	1.059

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0441	2.6360	2.1654	4.1806	3.1860	3.1769	2.4952	2.1131
C2	1.0441		2.1554	1.3573	3.1797	2.1624	2.1813	2.0461	1.3227
H3	2.6360	2.1554		1.0436	2.6379	2.1760	3.2138	4.0727	3.1513
C4	2.1654	1.3573	1.0436		2.1647	1.3724	2.2060	3.0845	2.1355
H5	4.1806	3.1797	2.6379	2.1647		1.0446	2.0715	3.9629	3.0658
C6	3.1860	2.1624	2.1760	1.3724	1.0446		1.3106	3.0033	2.0650
N7	3.1769	2.1813	3.2138	2.2060	2.0715	1.3106		1.9849	1.2847
H8	2.4952	2.0461	4.0727	3.0845	3.9629	3.0033	1.9849		0.9807
N9	2.1131	1.3227	3.1513	2.1355	3.0658	2.0650	1.2847	0.9807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	128.297	H1	C2	N9	126.051
C2	C4	H3	127.249	C2	C4	C6	104.782
C2	N9	N7	113.551	C2	N9	H8	124.662
H3	C4	C6	127.969	C4	C2	N9	105.652
C4	C6	H5	126.641	C4	C6	N7	110.589
H5	C6	N7	122.770	C6	N7	N9	105.426
N7	N9	H8	121.787

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.121
2	C	-0.098
3	H	0.125
4	C	-0.203
5	H	0.116
6	C	-0.098
7	N	-0.176
8	H	0.166
9	N	0.046

	x	y	z	Total
	2.064	0.920	0.000	2.259
CHELPG
AIM
ESP

	x	y	z
x	7.522	0.258	0.000
y	0.258	7.646	0.000
z	0.000	0.000	3.939

<r²>	79.325
(<r²>)^1/2	8.906

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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