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	hartrees
Energy at 0K	-226.198599
Energy at 298.15K	-226.204544
Nuclear repulsion energy	162.810643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3666	3512	64.50
2	A'	3291	3153	1.46
3	A'	3274	3136	3.65
4	A'	3259	3122	5.73
5	A'	1585	1518	6.65
6	A'	1499	1436	6.98
7	A'	1442	1382	12.96
8	A'	1397	1338	4.86
9	A'	1291	1237	2.49
10	A'	1186	1136	0.61
11	A'	1156	1107	17.70
12	A'	1067	1022	7.46
13	A'	1055	1010	35.43
14	A'	941	901	6.13
15	A'	922	883	9.13
16	A"	889	852	4.24
17	A"	834	799	10.32
18	A"	753	721	70.75
19	A"	693	664	22.39
20	A"	637	610	0.04
21	A"	497	476	61.24

Atom	x (Å)	y (Å)
H1	2.106	0.732
C2	1.113	0.307
H3	1.267	-1.897
C4	0.665	-1.000
H5	-1.479	-1.685
C6	-0.744	-0.892
N7	-1.150	0.378
H8	-0.051	2.095
N9	0.000	1.087

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0806	2.7601	2.2531	4.3249	3.2805	3.2756	2.5514	2.1362
C2	1.0806		2.2094	1.3813	3.2697	2.2102	2.2640	2.1331	1.3592
H3	2.7601	2.2094		1.0802	2.7544	2.2480	3.3192	4.2036	3.2419
C4	2.2531	1.3813	1.0802		2.2518	1.4134	2.2790	3.1763	2.1904
H5	4.3249	3.2697	2.7544	2.2518		1.0822	2.0899	4.0413	3.1427
C6	3.2805	2.2102	2.2480	1.4134	1.0822		1.3332	3.0659	2.1141
N7	3.2756	2.2640	3.3192	2.2790	2.0899	1.3332		2.0383	1.3509
H8	2.5514	2.1331	4.2036	3.1763	4.0413	3.0659	2.0383		1.0089
N9	2.1362	1.3592	3.2419	2.1904	3.1427	2.1141	1.3509	1.0089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.078	H1	C2	N9	121.802
C2	C4	H3	127.259	C2	C4	C6	104.525
C2	N9	N7	113.317	C2	N9	H8	127.907
H3	C4	C6	128.217	C4	C2	N9	106.119
C4	C6	H5	128.431	C4	C6	N7	112.113
H5	C6	N7	119.456	C6	N7	N9	103.926
N7	N9	H8	118.776

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

using model chemistry: B3LYPultrafine/6-31G*

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	0.157
2	C	0.076
3	H	0.136
4	C	-0.227
5	H	0.141
6	C	0.044
7	N	-0.278
8	H	0.346
9	N	-0.394

	x	y	z	Total
	2.102	0.900	0.000	2.286
CHELPG
AIM
ESP

	x	y	z
x	6.842	0.282	0.000
y	0.282	7.088	0.000
z	0.000	0.000	2.526

<r²>	80.006
(<r²>)^1/2	8.945

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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