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	hartrees
Energy at 0K	-226.106063
Energy at 298.15K	-226.112069
Nuclear repulsion energy	163.811613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3707	3519	72.30
2	A'	3324	3155	0.73
3	A'	3306	3138	2.92
4	A'	3291	3124	5.12
5	A'	1609	1527	7.05
6	A'	1529	1452	6.40
7	A'	1471	1397	14.59
8	A'	1422	1349	2.81
9	A'	1310	1243	4.73
10	A'	1218	1156	3.07
11	A'	1175	1115	16.52
12	A'	1078	1023	29.09
13	A'	1073	1019	15.51
14	A'	941	893	4.96
15	A'	918	872	9.05
16	A"	901	855	4.42
17	A"	847	804	9.91
18	A"	762	723	79.76
19	A"	702	667	24.50
20	A"	642	610	0.00
21	A"	540	512	59.64

Atom	x (Å)	y (Å)
H1	2.098	0.730
C2	1.107	0.304
H3	1.259	-1.893
C4	0.660	-0.997
H5	-1.479	-1.673
C6	-0.741	-0.883
N7	-1.140	0.381
H8	-0.048	2.083
N9	0.000	1.078

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0785	2.7530	2.2461	4.3080	3.2651	3.2568	2.5368	2.1263
C2	1.0785		2.2021	1.3750	3.2542	2.1965	2.2483	2.1206	1.3502
H3	2.7530	2.2021		1.0780	2.7467	2.2410	3.3058	4.1850	3.2265
C4	2.2461	1.3750	1.0780		2.2432	1.4063	2.2671	3.1597	2.1769
H5	4.3080	3.2542	2.7467	2.2432		1.0800	2.0811	4.0185	3.1227
C6	3.2651	2.1965	2.2410	1.4063	1.0800		1.3256	3.0460	2.0966
N7	3.2568	2.2483	3.3058	2.2671	2.0811	1.3256		2.0222	1.3366
H8	2.5368	2.1206	4.1850	3.1597	4.0185	3.0460	2.0222		1.0060
N9	2.1263	1.3502	3.2265	2.1769	3.1227	2.0966	1.3366	1.0060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.172	H1	C2	N9	121.798
C2	C4	H3	127.305	C2	C4	C6	104.320
C2	N9	N7	113.600	C2	N9	H8	127.714
H3	C4	C6	128.375	C4	C2	N9	106.030
C4	C6	H5	128.427	C4	C6	N7	112.136
H5	C6	N7	119.436	C6	N7	N9	103.914
N7	N9	H8	118.686

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

using model chemistry: B1B95/6-31G*

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	0.182
2	C	0.069
3	H	0.164
4	C	-0.272
5	H	0.166
6	C	0.024
7	N	-0.273
8	H	0.364
9	N	-0.422

	x	y	z	Total
	2.105	0.928	0.000	2.300
CHELPG
AIM
ESP

	x	y	z
x	6.762	0.271	0.000
y	0.271	6.985	0.000
z	0.000	0.000	2.538

<r²>	79.155
(<r²>)^1/2	8.897

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

using model chemistry: B1B95/6-31G*

States and conformations

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