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	hartrees
Energy at 0K	-39.126018
Energy at 298.15K	-39.131913
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3661	3535	69.10
2	A'	3266	3154	1.39
3	A'	3246	3135	2.72
4	A'	3234	3123	5.66
5	A'	1560	1506	6.92
6	A'	1463	1413	9.31
7	A'	1431	1382	12.93
8	A'	1374	1327	3.31
9	A'	1263	1220	3.02
10	A'	1168	1128	0.59
11	A'	1136	1097	17.77
12	A'	1044	1008	9.49
13	A'	1037	1002	43.37
14	A'	909	878	3.88
15	A'	896	865	8.77
16	A"	896	865	1.67
17	A"	849	820	23.54
18	A"	765	738	132.14
19	A"	670	647	21.17
20	A"	619	598	0.00
21	A"	488	471	61.79

Atom	x (Å)	y (Å)
H1	2.124	0.720
C2	1.120	0.295
H3	1.258	-1.939
C4	0.659	-1.031
H5	-1.527	-1.691
C6	-0.772	-0.903
N7	-1.169	0.383
H8	-0.042	2.105
N9	0.000	1.089

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0892	2.7958	2.2825	4.3739	3.3191	3.3093	2.5706	2.1554
C2	1.0892		2.2383	1.4040	3.3089	2.2397	2.2908	2.1509	1.3732
H3	2.7958	2.2383		1.0880	2.7958	2.2793	3.3590	4.2478	3.2789
C4	2.2825	1.4040	1.0880		2.2827	1.4366	2.3109	3.2132	2.2199
H5	4.3739	3.3089	2.7958	2.2827		1.0908	2.1045	4.0756	3.1710
C6	3.3191	2.2397	2.2793	1.4366	1.0908		1.3460	3.0952	2.1361
N7	3.3093	2.2908	3.3590	2.3109	2.1045	1.3460		2.0576	1.3651
H8	2.5706	2.1509	4.2478	3.2132	4.0756	3.0952	2.0576		1.0169
N9	2.1554	1.3732	3.2789	2.2199	3.1710	2.1361	1.3651	1.0169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.133	H1	C2	N9	121.740
C2	C4	H3	127.380	C2	C4	C6	104.076
C2	N9	N7	113.559	C2	N9	H8	127.672
H3	C4	C6	128.545	C4	C2	N9	106.127
C4	C6	H5	128.653	C4	C6	N7	112.257
H5	C6	N7	119.091	C6	N7	N9	103.982
N7	N9	H8	118.769

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

using model chemistry: B3LYP/CEP-31G*

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	0.297
2	C	-0.607
3	H	0.333
4	C	0.040
5	H	0.280
6	C	-0.685
7	N	0.067
8	H	0.338
9	N	-0.063

	x	y	z	Total
	2.183	0.828	0.000	2.334
CHELPG
AIM
ESP

	x	y	z
x	7.233	0.275	-0.002
y	0.275	7.395	0.000
z	-0.002	0.000	3.233

<r²>	67.690
(<r²>)^1/2	8.227

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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