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	hartrees
Energy at 0K	-226.284612
Energy at 298.15K	-226.290627
HF Energy	-226.284612
Nuclear repulsion energy	163.454054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3664	3542	80.28
2	A'	3269	3160	0.84
3	A'	3250	3142	1.65
4	A'	3235	3128	3.90
5	A'	1567	1515	5.95
6	A'	1479	1430	6.02
7	A'	1422	1375	12.20
8	A'	1385	1339	4.87
9	A'	1281	1238	2.13
10	A'	1177	1138	0.12
11	A'	1143	1104	19.60
12	A'	1056	1021	6.43
13	A'	1045	1011	37.02
14	A'	944	913	6.29
15	A'	926	895	9.65
16	A"	904	874	4.20
17	A"	851	822	8.07
18	A"	758	733	85.84
19	A"	695	672	19.44
20	A"	641	620	0.27
21	A"	530	513	53.70

Atom	x (Å)	y (Å)
H1	2.099	0.724
C2	1.107	0.306
H3	1.261	-1.891
C4	0.664	-0.997
H5	-1.478	-1.680
C6	-0.748	-0.888
N7	-1.139	0.375
H8	-0.047	2.089
N9	0.000	1.086

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0765	2.7458	2.2407	4.3098	3.2710	3.2566	2.5429	2.1297
C2	1.0765		2.2017	1.3757	3.2597	2.2052	2.2472	2.1242	1.3545
H3	2.7458	2.2017		1.0750	2.7471	2.2451	3.3008	4.1892	3.2328
C4	2.2407	1.3757	1.0750		2.2483	1.4157	2.2657	3.1667	2.1860
H5	4.3098	3.2597	2.7471	2.2483		1.0779	2.0834	4.0320	3.1364
C6	3.2710	2.2052	2.2451	1.4157	1.0779		1.3222	3.0581	2.1104
N7	3.2566	2.2472	3.3008	2.2657	2.0834	1.3222		2.0323	1.3426
H8	2.5429	2.1242	4.1892	3.1667	4.0320	3.0581	2.0323		1.0042
N9	2.1297	1.3545	3.2328	2.1860	3.1364	2.1104	1.3426	1.0042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	131.676	H1	C2	N9	121.931
C2	C4	H3	127.471	C2	C4	C6	104.365
C2	N9	N7	112.857	C2	N9	H8	127.850
H3	C4	C6	128.164	C4	C2	N9	106.393
C4	C6	H5	128.233	C4	C6	N7	111.647
H5	C6	N7	120.119	C6	N7	N9	104.737
N7	N9	H8	119.293

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.117
2	C	-0.094
3	H	0.119
4	C	-0.176
5	H	0.112
6	C	-0.101
7	N	-0.169
8	H	0.164
9	N	0.027

	x	y	z	Total
	2.075	0.884	0.000	2.255
CHELPG
AIM
ESP

	x	y	z
x	7.585	0.264	-0.000
y	0.264	7.729	-0.002
z	-0.000	-0.002	3.938

<r²>	79.901
(<r²>)^1/2	8.939

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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