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	hartrees
Energy at 0K	-225.155602
Energy at 298.15K	-225.159894
HF Energy	-224.994309
Nuclear repulsion energy	150.808576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3341	3341	0.78
2	A₁	3315	3315	3.86
3	A₁	1387	1387	3.22
4	A₁	1309	1309	51.59
5	A₁	1121	1121	38.98
6	A₁	986	986	10.70
7	A₁	903	903	0.21
8	A₂	876	876	0.00
9	A₂	573	573	0.00
10	B₁	840	840	0.65
11	B₁	778	778	34.12
12	B₁	516	516	36.66
13	B₂	3301	3301	0.81
14	B₂	1496	1496	2.92
15	B₂	1300	1300	0.00
16	B₂	1192	1192	11.20
17	B₂	959	959	49.92
18	B₂	573	573	9.23

Atom	y (Å)	z (Å)
C1	0.000	1.129
N2	1.181	0.373
N3	-1.181	0.373
C4	0.742	-0.893
C5	-0.742	-0.893
H6	0.000	2.206
H7	1.407	-1.742
H8	-1.407	-1.742

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.4023	1.4023	2.1537	2.1537	1.0769	3.1973	3.1973
N2	1.4023		2.3616	1.3396	2.3016	2.1807	2.1266	3.3420
N3	1.4023	2.3616		2.3016	1.3396	2.1807	3.3420	2.1266
C4	2.1537	1.3396	2.3016		1.4831	3.1864	1.0788	2.3104
C5	2.1537	2.3016	1.3396	1.4831		3.1864	2.3104	1.0788
H6	1.0769	2.1807	2.1807	3.1864	3.1864		4.1911	4.1911
H7	3.1973	2.1266	3.3420	1.0788	2.3104	4.1911		2.8145
H8	3.1973	3.3420	2.1266	2.3104	1.0788	4.1911	2.8145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.502	C1	N3	C5	103.502
N2	C1	N3	114.713	N2	C1	H6	122.643
N2	C4	C5	109.141	N2	C4	H7	122.756
N3	C1	H6	122.643	N3	C5	C4	109.141
N3	C5	H8	122.756	C4	C5	H8	128.103
C5	C4	H7	128.103

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C3H3N2 (imidazolyl radical)

using model chemistry: B2PLYP=FULL/6-31G

States and conformations

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