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	hartrees
Energy at 0K	-222.424063
Energy at 298.15K	-222.427746
HF Energy	-222.424063
Nuclear repulsion energy	146.808996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3402	3108	8.88
2	A₁	3381	3089	11.90
3	A₁	1411	1289	0.00
4	A₁	1264	1154	31.54
5	A₁	1077	984	20.06
6	A₁	969	885	25.31
7	A₁	858	784	0.15
8	A₂	830	758	0.00
9	A₂	539	493	0.00
10	B₁	788	720	6.08
11	B₁	687	628	16.74
12	B₁	434	396	13.55
13	B₂	3383	3091	3.86
14	B₂	1508	1378	0.74
15	B₂	1253	1145	0.37
16	B₂	1143	1044	0.48
17	B₂	925	845	21.25
18	B₂	483	441	8.37

Atom	y (Å)	z (Å)
C1	0.000	1.132
N2	1.247	0.383
N3	-1.247	0.383
C4	0.750	-0.901
C5	-0.750	-0.901
H6	0.000	2.243
H7	1.413	-1.788
H8	-1.413	-1.788

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.4545	1.4545	2.1668	2.1668	1.1112	3.2436	3.2436
N2	1.4545		2.4932	1.3766	2.3733	2.2395	2.1766	3.4329
N3	1.4545	2.4932		2.3733	1.3766	2.2395	3.4329	2.1766
C4	2.1668	1.3766	2.3733		1.4992	3.2323	1.1074	2.3375
C5	2.1668	2.3733	1.3766	1.4992		3.2323	2.3375	1.1074
H6	1.1112	2.2395	2.2395	3.2323	3.2323		4.2713	4.2713
H7	3.2436	2.1766	3.4329	1.1074	2.3375	4.2713		2.8267
H8	3.2436	3.4329	2.1766	2.3375	1.1074	4.2713	2.8267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	99.844	C1	N3	C5	99.844
N2	C1	N3	117.982	N2	C1	H6	121.009
N2	C4	C5	111.165	N2	C4	H7	122.011
N3	C1	H6	121.009	N3	C5	C4	111.165
N3	C5	H8	122.011	C4	C5	H8	126.824
C5	C4	H7	126.824

All results from a given calculation for C₃H₃N₂ (imidazolyl radical)

using model chemistry: PBEPBE/STO-3G

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	C	0.088
2	N	-0.210
3	N	-0.210
4	C	0.001
5	C	0.001
6	H	0.113
7	H	0.108
8	H	0.108

	x	y	z	Total
	0.000	0.000	-1.280	1.280
CHELPG
AIM
ESP

<r²>	80.092
(<r²>)^1/2	8.949

All results from a given calculation for C3H3N2 (imidazolyl radical)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for C₃H₃N₂ (imidazolyl radical)