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	hartrees
Energy at 0K	-225.373071
Energy at 298.15K	-225.377546
HF Energy	-225.373071
Nuclear repulsion energy	153.841982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3114	0.63
2	A₁	3232	3106	13.36
3	A₁	1473	1415	22.84
4	A₁	1325	1273	53.30
5	A₁	1190	1143	27.40
6	A₁	1004	965	1.61
7	A₁	922	886	3.51
8	A₂	902	867	0.00
9	A₂	567	545	0.00
10	B₁	891	856	0.12
11	B₁	769	739	22.59
12	B₁	519	499	29.01
13	B₂	3218	3093	0.63
14	B₂	1548	1488	21.29
15	B₂	1294	1243	0.01
16	B₂	1194	1147	5.58
17	B₂	1036	996	74.54
18	B₂	806	774	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.089
N2	1.159	0.370
N3	-1.159	0.370
C4	0.733	-0.870
C5	-0.733	-0.870
H6	0.000	2.170
H7	1.400	-1.722
H8	-1.400	-1.722

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3638	1.3638	2.0910	2.0910	1.0817	3.1400	3.1400
N2	1.3638		2.3182	1.3109	2.2619	2.1413	2.1057	3.3052
N3	1.3638	2.3182		2.2619	1.3109	2.1413	3.3052	2.1057
C4	2.0910	1.3109	2.2619		1.4658	3.1272	1.0822	2.2968
C5	2.0910	2.2619	1.3109	1.4658		3.1272	2.2968	1.0822
H6	1.0817	2.1413	2.1413	3.1272	3.1272		4.1365	4.1365
H7	3.1400	2.1057	3.3052	1.0822	2.2968	4.1365		2.7998
H8	3.1400	3.3052	2.1057	2.2968	1.0822	4.1365	2.7998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.830	C1	N3	C5	102.830
N2	C1	N3	116.395	N2	C1	H6	121.802
N2	C4	C5	108.973	N2	C4	H7	122.977
N3	C1	H6	121.802	N3	C5	C4	108.973
N3	C5	H8	122.977	C4	C5	H8	128.050
C5	C4	H7	128.050

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

using model chemistry: PBE1PBE/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	0.075
2	N	-0.194
3	N	-0.194
4	C	-0.049
5	C	-0.049
6	H	0.126
7	H	0.142
8	H	0.142

<r²>	75.726
(<r²>)^1/2	8.702

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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