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	hartrees
Energy at 0K	-226.126870
Energy at 298.15K	-226.132947
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3717	3575	70.31
2	A'	3322	3195	0.79
3	A'	3305	3179	4.52
4	A'	3294	3169	1.89
5	A'	1572	1513	12.17
6	A'	1477	1421	11.12
7	A'	1431	1376	8.47
8	A'	1390	1337	5.23
9	A'	1283	1234	2.10
10	A'	1170	1125	1.13
11	A'	1152	1108	18.51
12	A'	1081	1040	5.77
13	A'	1018	980	27.46
14	A'	952	916	8.27
15	A'	941	905	11.83
16	A"	927	892	1.00
17	A"	874	841	12.66
18	A"	779	749	81.70
19	A"	690	664	60.25
20	A"	655	630	13.48
21	A"	620	597	63.65

Atom	x (Å)	y (Å)
H1	2.116	0.729
C2	1.121	0.315
H3	1.276	-1.889
C4	0.673	-0.996
H5	-1.467	-1.709
C6	-0.744	-0.910
N7	-1.167	0.370
H8	-0.059	2.106
N9	0.000	1.103

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0777	2.7500	2.2495	4.3342	3.2964	3.3024	2.5737	2.1487
C2	1.0777		2.2099	1.3860	3.2857	2.2312	2.2884	2.1447	1.3701
H3	2.7500	2.2099		1.0775	2.7495	2.2452	3.3274	4.2127	3.2531
C4	2.2495	1.3860	1.0775		2.2558	1.4197	2.2916	3.1878	2.2046
H5	4.3342	3.2857	2.7495	2.2558		1.0779	2.1002	4.0670	3.1716
C6	3.2964	2.2312	2.2452	1.4197	1.0779		1.3475	3.0930	2.1458
N7	3.3024	2.2884	3.3274	2.2916	2.1002	1.3475		2.0601	1.3781
H8	2.5737	2.1447	4.2127	3.1878	4.0670	3.0930	2.0601		1.0051
N9	2.1487	1.3701	3.2531	2.2046	3.1716	2.1458	1.3781	1.0051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	131.462	H1	C2	N9	122.296
C2	C4	H3	127.102	C2	C4	C6	105.355
C2	N9	N7	112.756	C2	N9	H8	128.436
H3	C4	C6	127.543	C4	C2	N9	106.242
C4	C6	H5	128.649	C4	C6	N7	111.789
H5	C6	N7	119.562	C6	N7	N9	103.858
N7	N9	H8	118.808

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

using model chemistry: B3LYP/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	0.167
2	C	0.145
3	H	0.139
4	C	-0.217
5	H	0.152
6	C	0.011
7	N	-0.214
8	H	0.344
9	N	-0.527

	x	y	z	Total
	2.339	0.784	0.000	2.467
CHELPG
AIM
ESP

	x	y	z
x	6.753	0.297	-0.000
y	0.297	7.012	-0.000
z	-0.000	-0.000	2.249

<r²>	81.194
(<r²>)^1/2	9.011

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

using model chemistry: B3LYP/6-31G

States and conformations

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