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	hartrees
Energy at 0K	-224.858248
Energy at 298.15K	-224.864321
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3648	3506	94.50
2	A'	3324	3195	0.19
3	A'	3297	3170	1.15
4	A'	3292	3164	2.33
5	A'	1544	1484	14.94
6	A'	1448	1391	11.35
7	A'	1405	1350	8.51
8	A'	1361	1308	3.43
9	A'	1255	1207	2.06
10	A'	1156	1111	4.62
11	A'	1136	1092	19.72
12	A'	1073	1031	6.39
13	A'	995	956	15.27
14	A'	955	918	3.69
15	A'	935	898	20.44
16	A"	950	913	0.62
17	A"	886	852	14.56
18	A"	789	758	93.27
19	A"	686	659	47.58
20	A"	658	632	5.63
21	A"	604	581	84.76

Atom	x (Å)	y (Å)
H1	2.117	0.726
C2	1.119	0.319
H3	1.285	-1.881
C4	0.678	-0.992
H5	-1.447	-1.722
C6	-0.737	-0.911
N7	-1.179	0.361
H8	-0.063	2.113
N9	0.000	1.106

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0773	2.7365	2.2408	4.3234	3.2900	3.3153	2.5837	2.1504
C2	1.0773		2.2063	1.3833	3.2787	2.2269	2.2981	2.1488	1.3681
H3	2.7365	2.2063		1.0762	2.7367	2.2425	3.3313	4.2157	3.2517
C4	2.2408	1.3833	1.0762		2.2471	1.4176	2.2978	3.1928	2.2051
H5	4.3234	3.2787	2.7367	2.2471		1.0775	2.1004	4.0773	3.1766
C6	3.2900	2.2269	2.2425	1.4176	1.0775		1.3472	3.0989	2.1478
N7	3.3153	2.2981	3.3313	2.2978	2.1004	1.3472		2.0770	1.3942
H8	2.5837	2.1488	4.2157	3.1928	4.0773	3.0989	2.0770		1.0094
N9	2.1504	1.3681	3.2517	2.2051	3.1766	2.1478	1.3942	1.0094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	130.784	H1	C2	N9	122.683
C2	C4	H3	127.100	C2	C4	C6	105.316
C2	N9	N7	112.599	C2	N9	H8	128.700
H3	C4	C6	127.585	C4	C2	N9	106.534
C4	C6	H5	127.955	C4	C6	N7	112.403
H5	C6	N7	119.642	C6	N7	N9	103.149
N7	N9	H8	118.701

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

using model chemistry: B3PW91/3-21G

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	0.245
2	C	0.117
3	H	0.212
4	C	-0.378
5	H	0.236
6	C	0.046
7	N	-0.303
8	H	0.364
9	N	-0.539

	x	y	z	Total
	2.180	0.933	0.000	2.371
CHELPG
AIM
ESP

<r²>	81.154
(<r²>)^1/2	9.009

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

using model chemistry: B3PW91/3-21G

States and conformations

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