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	hartrees
Energy at 0K	-224.875573
Energy at 298.15K	-224.881832
Nuclear repulsion energy	165.340747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3914	3562	112.47
2	A'	3419	3111	1.19
3	A'	3397	3092	3.96
4	A'	3383	3079	7.42
5	A'	1728	1573	10.18
6	A'	1620	1475	11.35
7	A'	1533	1395	9.66
8	A'	1530	1392	25.57
9	A'	1398	1272	3.04
10	A'	1272	1158	1.64
11	A'	1220	1110	27.05
12	A'	1133	1031	52.38
13	A'	1118	1018	0.58
14	A'	1016	925	7.13
15	A'	997	907	14.07
16	A"	1026	934	4.49
17	A"	987	899	2.36
18	A"	851	775	100.63
19	A"	748	681	19.63
20	A"	688	626	0.29
21	A"	567	516	75.42

Atom	x (Å)	y (Å)
H1	2.076	0.719
C2	1.093	0.302
H3	1.254	-1.875
C4	0.661	-0.988
H5	-1.474	-1.656
C6	-0.746	-0.873
N7	-1.123	0.370
H8	-0.043	2.061
N9	0.000	1.074

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0682	2.7217	2.2173	4.2714	3.2399	3.2183	2.5087	2.1061
C2	1.0682		2.1833	1.3604	3.2283	2.1818	2.2170	2.0943	1.3377
H3	2.7217	2.1833		1.0669	2.7370	2.2366	3.2698	4.1449	3.2044
C4	2.2173	1.3604	1.0669		2.2374	1.4116	2.2425	3.1299	2.1651
H5	4.2714	3.2283	2.7370	2.2374		1.0693	2.0557	3.9829	3.1019
C6	3.2399	2.1818	2.2366	1.4116	1.0693		1.2991	3.0173	2.0845
N7	3.2183	2.2170	3.2698	2.2425	2.0557	1.2991		2.0068	1.3254
H8	2.5087	2.0943	4.1449	3.1299	3.9829	3.0173	2.0068		0.9888
N9	2.1061	1.3377	3.2044	2.1651	3.1019	2.0845	1.3254	0.9888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	131.483	H1	C2	N9	121.785
C2	C4	H3	127.769	C2	C4	C6	103.816
C2	N9	N7	112.711	C2	N9	H8	127.738
H3	C4	C6	128.414	C4	C2	N9	106.732
C4	C6	H5	128.282	C4	C6	N7	111.575
H5	C6	N7	120.143	C6	N7	N9	105.166
N7	N9	H8	119.551

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

using model chemistry: HF/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	CHELPG
1	H	0.169	0.129
2	C	-0.135	-0.144
3	H	0.179	0.128
4	C	-0.251	-0.273
5	H	0.167	0.058
6	C	-0.136	0.267
7	N	-0.187	-0.586
8	H	0.200	0.243
9	N	-0.007	0.178

	x	y	z	Total
	2.196	0.817	0.000	2.343
CHELPG
AIM
ESP

	x	y	z
x	6.967	0.242	0.000
y	0.242	7.376	0.000
z	0.000	0.000	3.889

<r²>	72.554
(<r²>)^1/2	8.518

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

using model chemistry: HF/cc-pVTZ

States and conformations

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