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	hartrees
Energy at 0K	-225.565859
Energy at 298.15K	-225.570158
HF Energy	-225.565859
Nuclear repulsion energy	152.008694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3150	3140	2.81
2	A₁	3136	3126	16.29
3	A₁	1368	1364	12.23
4	A₁	1270	1266	44.22
5	A₁	1115	1112	27.94
6	A₁	941	938	1.99
7	A₁	883	881	1.70
8	A₂	855	853	0.00
9	A₂	546	544	0.00
10	B₁	845	843	0.09
11	B₁	715	713	24.54
12	B₁	479	477	23.64
13	B₂	3123	3113	2.34
14	B₂	1461	1456	16.88
15	B₂	1253	1249	0.01
16	B₂	1153	1150	4.67
17	B₂	966	963	74.35
18	B₂	738	736	4.39

Atom	y (Å)	z (Å)
C1	0.000	1.104
N2	1.175	0.373
N3	-1.175	0.373
C4	0.741	-0.881
C5	-0.741	-0.881
H6	0.000	2.190
H7	1.411	-1.736
H8	-1.411	-1.736

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3836	1.3836	2.1182	2.1182	1.0858	3.1710	3.1710
N2	1.3836		2.3504	1.3273	2.2898	2.1632	2.1226	3.3374
N3	1.3836	2.3504		2.2898	1.3273	2.1632	3.3374	2.1226
C4	2.1182	1.3273	2.2898		1.4813	3.1584	1.0868	2.3154
C5	2.1182	2.2898	1.3273	1.4813		3.1584	2.3154	1.0868
H6	1.0858	2.1632	2.1632	3.1584	3.1584		4.1715	4.1715
H7	3.1710	2.1226	3.3374	1.0868	2.3154	4.1715		2.8220
H8	3.1710	3.3374	2.1226	2.3154	1.0868	4.1715	2.8220

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.748	C1	N3	C5	102.748
N2	C1	N3	116.282	N2	C1	H6	121.859
N2	C4	C5	109.111	N2	C4	H7	122.801
N3	C1	H6	121.859	N3	C5	C4	109.111
N3	C5	H8	122.801	C4	C5	H8	128.088
C5	C4	H7	128.088

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

using model chemistry: BLYP/cc-pVTZ

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	0.082
2	N	-0.177
3	N	-0.177
4	C	-0.034
5	C	-0.034
6	H	0.106
7	H	0.117
8	H	0.117

<r²>	77.381
(<r²>)^1/2	8.797

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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