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	hartrees
Energy at 0K	-38.502505
Energy at 298.15K	-38.506884
HF Energy	-38.502505
Nuclear repulsion energy	77.055188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3222	3124	6.10
2	A₁	3209	3111	22.21
3	A₁	1421	1377	15.75
4	A₁	1301	1261	59.56
5	A₁	1145	1110	29.15
6	A₁	967	937	1.86
7	A₁	901	873	2.65
8	A₂	865	839	0.00
9	A₂	558	541	0.00
10	B₁	856	830	0.04
11	B₁	754	731	28.31
12	B₁	516	500	27.20
13	B₂	3196	3098	2.84
14	B₂	1510	1464	24.91
15	B₂	1287	1248	0.08
16	B₂	1176	1140	8.99
17	B₂	999	969	70.82
18	B₂	771	748	0.56

Atom	y (Å)	z (Å)
C1	0.000	1.103
N2	1.176	0.374
N3	-1.176	0.374
C4	0.745	-0.881
C5	-0.745	-0.881
H6	0.000	2.190
H7	1.417	-1.737
H8	-1.417	-1.737

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3838	1.3838	2.1197	2.1197	1.0871	3.1737	3.1737
N2	1.3838		2.3522	1.3277	2.2947	2.1637	2.1246	3.3434
N3	1.3838	2.3522		2.2947	1.3277	2.1637	3.3434	2.1246
C4	2.1197	1.3277	2.2947		1.4891	3.1607	1.0878	2.3243
C5	2.1197	2.2947	1.3277	1.4891		3.1607	2.3243	1.0878
H6	1.0871	2.1637	2.1637	3.1607	3.1607		4.1748	4.1748
H7	3.1737	2.1246	3.3434	1.0878	2.3243	4.1748		2.8333
H8	3.1737	3.3434	2.1246	2.3243	1.0878	4.1748	2.8333

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.826	C1	N3	C5	102.826
N2	C1	N3	116.410	N2	C1	H6	121.795
N2	C4	C5	108.969	N2	C4	H7	122.871
N3	C1	H6	121.795	N3	C5	C4	108.969
N3	C5	H8	122.871	C4	C5	H8	128.160
C5	C4	H7	128.160

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

using model chemistry: B3LYP/CEP-121G*

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	-0.223
2	N	0.008
3	N	0.008
4	C	-0.193
5	C	-0.193
6	H	0.192
7	H	0.201
8	H	0.201

	x	y	z	Total
	0.000	0.000	-1.704	1.704
CHELPG
AIM
ESP

<r²>	63.520
(<r²>)^1/2	7.970

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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