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	hartrees
Energy at 0K	-225.298911
Energy at 298.15K	-225.303363
HF Energy	-225.298911
Nuclear repulsion energy	153.395503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3280	3127	2.96
2	A₁	3272	3118	13.78
3	A₁	1493	1423	25.52
4	A₁	1336	1274	54.83
5	A₁	1193	1137	27.12
6	A₁	1014	966	2.66
7	A₁	924	881	3.83
8	A₂	886	844	0.00
9	A₂	567	541	0.00
10	B₁	876	835	0.35
11	B₁	763	727	20.81
12	B₁	519	494	30.04
13	B₂	3258	3105	1.52
14	B₂	1566	1493	19.31
15	B₂	1309	1248	0.02
16	B₂	1207	1150	5.83
17	B₂	1046	997	71.76
18	B₂	813	775	0.10

Atom	y (Å)	z (Å)
C1	0.000	1.089
N2	1.165	0.372
N3	-1.165	0.372
C4	0.735	-0.871
C5	-0.735	-0.871
H6	0.000	2.173
H7	1.404	-1.726
H8	-1.404	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3678	1.3678	2.0931	2.0931	1.0845	3.1448	3.1448
N2	1.3678		2.3298	1.3155	2.2701	2.1452	2.1109	3.3160
N3	1.3678	2.3298		2.2701	1.3155	2.1452	3.3160	2.1109
C4	2.0931	1.3155	2.2701		1.4692	3.1318	1.0850	2.3025
C5	2.0931	2.2701	1.3155	1.4692		3.1318	2.3025	1.0850
H6	1.0845	2.1452	2.1452	3.1318	3.1318		4.1437	4.1437
H7	3.1448	2.1109	3.3160	1.0850	2.3025	4.1437		2.8071
H8	3.1448	3.3160	2.1109	2.3025	1.0850	4.1437	2.8071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.513	C1	N3	C5	102.513
N2	C1	N3	116.787	N2	C1	H6	121.607
N2	C4	C5	109.094	N2	C4	H7	122.845
N3	C1	H6	121.607	N3	C5	C4	109.094
N3	C5	H8	122.845	C4	C5	H8	128.061
C5	C4	H7	128.061

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

using model chemistry: PBE1PBE/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	0.182
2	N	-0.404
3	N	-0.404
4	C	0.009
5	C	0.009
6	H	0.206
7	H	0.201
8	H	0.201

	x	y	z	Total
	0.000	0.000	-1.680	1.680
CHELPG
AIM
ESP

<r²>	75.893
(<r²>)^1/2	8.712

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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