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	hartrees
Energy at 0K	-226.159849
Energy at 298.15K	-226.165885
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3705	3562	76.57
2	A'	3321	3192	0.96
3	A'	3298	3170	3.36
4	A'	3289	3162	1.40
5	A'	1551	1491	10.43
6	A'	1451	1395	13.22
7	A'	1415	1360	9.47
8	A'	1374	1321	3.74
9	A'	1273	1223	2.07
10	A'	1164	1119	1.31
11	A'	1141	1097	20.02
12	A'	1063	1022	10.64
13	A'	1024	985	39.08
14	A'	933	897	4.29
15	A'	922	886	11.90
16	A"	925	889	0.57
17	A"	871	837	12.49
18	A"	783	753	137.61
19	A"	680	653	59.48
20	A"	644	619	7.39
21	A"	609	586	58.12

Atom	x (Å)	y (Å)
H1	2.125	0.729
C2	1.127	0.317
H3	1.281	-1.899
C4	0.677	-1.005
H5	-1.477	-1.712
C6	-0.749	-0.915
N7	-1.171	0.374
H8	-0.062	2.117
N9	0.000	1.109

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0796	2.7604	2.2591	4.3515	3.3104	3.3152	2.5899	2.1586
C2	1.0796		2.2211	1.3962	3.3014	2.2438	2.2992	2.1577	1.3781
H3	2.7604	2.2211		1.0791	2.7648	2.2559	3.3440	4.2349	3.2700
C4	2.2591	1.3962	1.0791		2.2674	1.4285	2.3061	3.2085	2.2202
H5	4.3515	3.3014	2.7648	2.2674		1.0803	2.1086	4.0828	3.1850
C6	3.3104	2.2438	2.2559	1.4285	1.0803		1.3563	3.1089	2.1581
N7	3.3152	2.2992	3.3440	2.3061	2.1086	1.3563		2.0665	1.3830
H8	2.5899	2.1577	4.2349	3.2085	4.0828	3.1089	2.0665		1.0097
N9	2.1586	1.3781	3.2700	2.2202	3.1850	2.1581	1.3830	1.0097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	131.271	H1	C2	N9	122.416
C2	C4	H3	127.147	C2	C4	C6	105.183
C2	N9	N7	112.757	C2	N9	H8	128.617
H3	C4	C6	127.670	C4	C2	N9	106.313
C4	C6	H5	128.794	C4	C6	N7	111.784
H5	C6	N7	119.422	C6	N7	N9	103.962
N7	N9	H8	118.626

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

using model chemistry: B3LYP/SDD

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	0.261
2	C	-0.175
3	H	0.250
4	C	-0.284
5	H	0.253
6	C	-0.273
7	N	-0.052
8	H	0.333
9	N	-0.312

	x	y	z	Total
	2.374	0.794	0.000	2.504
CHELPG
AIM
ESP

	x	y	z
x	6.980	0.276	0.001
y	0.276	7.129	-0.002
z	0.001	-0.002	2.732

<r²>	82.029
(<r²>)^1/2	9.057

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

using model chemistry: B3LYP/SDD

States and conformations

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