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	hartrees
Energy at 0K	-225.322269
Energy at 298.15K	-225.326720
HF Energy	-225.322269
Nuclear repulsion energy	153.395221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	3120	2.32
2	A₁	3261	3112	12.97
3	A₁	1490	1422	25.71
4	A₁	1332	1271	53.77
5	A₁	1190	1136	27.19
6	A₁	1010	964	2.68
7	A₁	924	881	3.80
8	A₂	888	848	0.00
9	A₂	567	541	0.00
10	B₁	878	838	0.31
11	B₁	765	730	19.96
12	B₁	519	495	29.97
13	B₂	3247	3098	1.49
14	B₂	1562	1491	19.36
15	B₂	1306	1246	0.02
16	B₂	1203	1148	5.92
17	B₂	1043	995	71.68
18	B₂	811	774	0.08

Atom	y (Å)	z (Å)
C1	0.000	1.089
N2	1.165	0.372
N3	-1.165	0.372
C4	0.735	-0.872
C5	-0.735	-0.872
H6	0.000	2.173
H7	1.402	-1.726
H8	-1.402	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3680	1.3680	2.0941	2.0941	1.0839	3.1455	3.1455
N2	1.3680		2.3290	1.3153	2.2699	2.1453	2.1113	3.3150
N3	1.3680	2.3290		2.2699	1.3153	2.1453	3.3150	2.1113
C4	2.0941	1.3153	2.2699		1.4694	3.1323	1.0845	2.3015
C5	2.0941	2.2699	1.3153	1.4694		3.1323	2.3015	1.0845
H6	1.0839	2.1453	2.1453	3.1323	3.1323		4.1441	4.1441
H7	3.1455	2.1113	3.3150	1.0845	2.3015	4.1441		2.8043
H8	3.1455	3.3150	2.1113	2.3015	1.0845	4.1441	2.8043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.577	C1	N3	C5	102.577
N2	C1	N3	116.699	N2	C1	H6	121.651
N2	C4	C5	109.073	N2	C4	H7	122.941
N3	C1	H6	121.651	N3	C5	C4	109.073
N3	C5	H8	122.941	C4	C5	H8	127.986
C5	C4	H7	127.986

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

using model chemistry: HSEh1PBE/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	C	0.240
2	N	-0.418
3	N	-0.418
4	C	0.064
5	C	0.064
6	H	0.160
7	H	0.154
8	H	0.154

	x	y	z	Total
	0.000	0.000	-1.674	1.674
CHELPG
AIM
ESP

<r²>	75.887
(<r²>)^1/2	8.711

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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