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	hartrees
Energy at 0K	-224.247619
Energy at 298.15K	-224.252265
HF Energy	-224.247619
Nuclear repulsion energy	154.505315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3423	2929	8.58
2	A₁	3404	2912	18.53
3	A₁	1590	1360	25.43
4	A₁	1397	1195	73.61
5	A₁	1230	1052	24.82
6	A₁	1041	891	0.09
7	A₁	992	848	4.13
8	A₂	924	791	0.00
9	A₂	603	516	0.00
10	B₁	902	771	0.20
11	B₁	826	707	23.93
12	B₁	607	519	37.49
13	B₂	3391	2901	3.08
14	B₂	1644	1407	24.83
15	B₂	1403	1200	0.00
16	B₂	1238	1059	18.05
17	B₂	1122	960	46.81
18	B₂	894	765	4.23

Atom	y (Å)	z (Å)
C1	0.000	1.089
N2	1.148	0.367
N3	-1.148	0.367
C4	0.739	-0.867
C5	-0.739	-0.867
H6	0.000	2.160
H7	1.403	-1.710
H8	-1.403	-1.710

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3565	1.3565	2.0915	2.0915	1.0706	3.1309	3.1309
N2	1.3565		2.2961	1.2998	2.2548	2.1293	2.0920	3.2891
N3	1.3565	2.2961		2.2548	1.2998	2.1293	3.2891	2.0920
C4	2.0915	1.2998	2.2548		1.4785	3.1161	1.0725	2.3018
C5	2.0915	2.2548	1.2998	1.4785		3.1161	2.3018	1.0725
H6	1.0706	2.1293	2.1293	3.1161	3.1161		4.1161	4.1161
H7	3.1309	2.0920	3.2891	1.0725	2.3018	4.1161		2.8055
H8	3.1309	3.2891	2.0920	2.3018	1.0725	4.1161	2.8055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.859	C1	N3	C5	103.859
N2	C1	N3	115.620	N2	C1	H6	122.190
N2	C4	C5	108.331	N2	C4	H7	123.452
N3	C1	H6	122.190	N3	C5	C4	108.331
N3	C5	H8	123.452	C4	C5	H8	128.218
C5	C4	H7	128.218

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

using model chemistry: ROHF/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	C	0.104
2	N	-0.357
3	N	-0.357
4	C	-0.058
5	C	-0.058
6	H	0.242
7	H	0.242
8	H	0.242

<r²>	75.469
(<r²>)^1/2	8.687

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

using model chemistry: ROHF/6-311G*

States and conformations

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