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	hartrees
Energy at 0K	-225.980215
Energy at 298.15K	-225.986080
Nuclear repulsion energy	162.284758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3588	3550	50.97
2	A'	3201	3168	2.97
3	A'	3182	3149	4.97
4	A'	3169	3136	5.21
5	A'	1527	1511	5.15
6	A'	1452	1437	5.28
7	A'	1400	1386	10.76
8	A'	1344	1330	3.61
9	A'	1247	1234	3.24
10	A'	1156	1144	0.59
11	A'	1124	1112	16.04
12	A'	1031	1020	12.73
13	A'	1022	1011	34.75
14	A'	914	905	4.40
15	A'	895	886	8.93
16	A"	840	831	6.84
17	A"	788	779	21.08
18	A"	710	702	88.48
19	A"	677	670	20.69
20	A"	621	615	0.46
21	A"	504	498	55.51

Atom	x (Å)	y (Å)
H1	2.118	0.734
C2	1.118	0.307
H3	1.271	-1.907
C4	0.665	-1.004
H5	-1.491	-1.687
C6	-0.745	-0.893
N7	-1.153	0.384
H8	-0.048	2.101
N9	0.000	1.088

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0874	2.7734	2.2653	4.3454	3.2933	3.2898	2.5612	2.1470
C2	1.0874		2.2195	1.3875	3.2834	2.2163	2.2723	2.1393	1.3634
H3	2.7734	2.2195		1.0869	2.7705	2.2569	3.3354	4.2195	3.2537
C4	2.2653	1.3875	1.0869		2.2616	1.4152	2.2880	3.1864	2.1960
H5	4.3454	3.2834	2.7705	2.2616		1.0888	2.0981	4.0534	3.1504
C6	3.2933	2.2163	2.2569	1.4152	1.0888		1.3406	3.0744	2.1172
N7	3.2898	2.2723	3.3354	2.2880	2.0981	1.3406		2.0421	1.3517
H8	2.5612	2.1393	4.2195	3.1864	4.0534	3.0744	2.0421		1.0139
N9	2.1470	1.3634	3.2537	2.1960	3.1504	2.1172	1.3517	1.0139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.137	H1	C2	N9	121.934
C2	C4	H3	127.112	C2	C4	C6	104.516
C2	N9	N7	113.632	C2	N9	H8	127.684
H3	C4	C6	128.372	C4	C2	N9	105.929
C4	C6	H5	128.685	C4	C6	N7	112.223
H5	C6	N7	119.092	C6	N7	N9	103.700
N7	N9	H8	118.684

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

using model chemistry: PBEPBE/6-311G*

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	0.211
2	C	0.061
3	H	0.190
4	C	-0.416
5	H	0.197
6	C	-0.026
7	N	-0.174
8	H	0.350
9	N	-0.394

	x	y	z	Total
	2.028	0.995	0.000	2.259
CHELPG
AIM
ESP

	x	y	z
x	7.409	0.276	0.000
y	0.276	7.490	0.000
z	0.000	0.000	3.247

<r²>	80.680
(<r²>)^1/2	8.982

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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