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	hartrees
Energy at 0K	-225.353277
Energy at 298.15K	-225.357704
HF Energy	-225.113570
Nuclear repulsion energy	152.860286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3297	3135	1.48
2	A₁	3282	3121	8.54
3	A₁	1457	1386	15.56
4	A₁	1332	1267	58.79
5	A₁	1174	1117	26.98
6	A₁	1012	962	2.59
7	A₁	919	874	2.10
8	A₂	870	828	0.00
9	A₂	559	532	0.00
10	B₁	876	833	0.12
11	B₁	772	734	27.44
12	B₁	516	491	31.90
13	B₂	3269	3109	0.20
14	B₂	1549	1473	24.39
15	B₂	1312	1248	0.01
16	B₂	1210	1151	7.93
17	B₂	1018	968	68.50
18	B₂	775	737	1.28

Atom	y (Å)	z (Å)
C1	0.000	1.098
N2	1.168	0.373
N3	-1.168	0.373
C4	0.735	-0.877
C5	-0.735	-0.877
H6	0.000	2.178
H7	1.401	-1.728
H8	-1.401	-1.728

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3746	1.3746	2.1073	2.1073	1.0799	3.1545	3.1545
N2	1.3746		2.3353	1.3227	2.2761	2.1499	2.1139	3.3185
N3	1.3746	2.3353		2.2761	1.3227	2.1499	3.3185	2.1139
C4	2.1073	1.3227	2.2761		1.4692	3.1421	1.0811	2.2991
C5	2.1073	2.2761	1.3227	1.4692		3.1421	2.2991	1.0811
H6	1.0799	2.1499	2.1499	3.1421	3.1421		4.1498	4.1498
H7	3.1545	2.1139	3.3185	1.0811	2.2991	4.1498		2.8023
H8	3.1545	3.3185	2.1139	2.2991	1.0811	4.1498	2.8023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.736	C1	N3	C5	102.736
N2	C1	N3	116.309	N2	C1	H6	121.846
N2	C4	C5	109.110	N2	C4	H7	122.824
N3	C1	H6	121.846	N3	C5	C4	109.110
N3	C5	H8	122.824	C4	C5	H8	128.066
C5	C4	H7	128.066

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

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

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/6-31+G**

States and conformations

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