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	hartrees
Energy at 0K	-225.497258
Energy at 298.15K	-225.501565
HF Energy	-225.497258
Nuclear repulsion energy	150.393225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3309	3181	1.01
2	A₁	3291	3163	7.95
3	A₁	1382	1329	11.99
4	A₁	1294	1243	55.97
5	A₁	1123	1080	32.07
6	A₁	964	927	3.89
7	A₁	889	854	1.72
8	A₂	873	839	0.00
9	A₂	561	539	0.00
10	B₁	838	805	0.09
11	B₁	755	726	59.91
12	B₁	498	478	30.98
13	B₂	3273	3146	0.12
14	B₂	1463	1407	4.59
15	B₂	1278	1229	0.04
16	B₂	1172	1127	12.36
17	B₂	961	924	59.86
18	B₂	703	675	9.80

Atom	y (Å)	z (Å)
C1	0.000	1.130
N2	1.181	0.375
N3	-1.181	0.375
C4	0.749	-0.896
C5	-0.749	-0.896
H6	0.000	2.211
H7	1.420	-1.745
H8	-1.420	-1.745

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.4022	1.4022	2.1599	2.1599	1.0808	3.2063	3.2063
N2	1.4022		2.3629	1.3422	2.3112	2.1833	2.1328	3.3557
N3	1.4022	2.3629		2.3112	1.3422	2.1833	3.3557	2.1328
C4	2.1599	1.3422	2.3112		1.4981	3.1958	1.0820	2.3294
C5	2.1599	2.3112	1.3422	1.4981		3.1958	2.3294	1.0820
H6	1.0808	2.1833	2.1833	3.1958	3.1958		4.2027	4.2027
H7	3.2063	2.1328	3.3557	1.0820	2.3294	4.2027		2.8405
H8	3.2063	3.3557	2.1328	2.3294	1.0820	4.2027	2.8405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.795	C1	N3	C5	103.795
N2	C1	N3	114.827	N2	C1	H6	122.587
N2	C4	C5	108.792	N2	C4	H7	122.869
N3	C1	H6	122.587	N3	C5	C4	108.792
N3	C5	H8	122.869	C4	C5	H8	128.339
C5	C4	H7	128.339

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

using model chemistry: B3LYP/LANL2DZ

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	-0.159
2	N	-0.099
3	N	-0.099
4	C	-0.217
5	C	-0.217
6	H	0.263
7	H	0.264
8	H	0.264

<r²>	78.812
(<r²>)^1/2	8.878

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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