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	hartrees
Energy at 0K	-225.552465
Energy at 298.15K	-225.556951
HF Energy	-225.552465
Nuclear repulsion energy	153.877321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3112	1.71
2	A₁	3243	3101	12.91
3	A₁	1472	1407	21.69
4	A₁	1325	1267	57.34
5	A₁	1190	1138	28.58
6	A₁	1003	959	1.76
7	A₁	923	882	3.21
8	A₂	922	882	0.00
9	A₂	573	547	0.00
10	B₁	886	847	0.75
11	B₁	796	761	22.02
12	B₁	516	494	30.38
13	B₂	3230	3088	0.53
14	B₂	1552	1484	22.89
15	B₂	1289	1232	0.06
16	B₂	1192	1139	5.58
17	B₂	1032	987	74.34
18	B₂	797	762	0.11

Atom	y (Å)	z (Å)
C1	0.000	1.089
N2	1.158	0.369
N3	-1.158	0.369
C4	0.736	-0.869
C5	-0.736	-0.869
H6	0.000	2.169
H7	1.401	-1.720
H8	-1.401	-1.720

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3634	1.3634	2.0915	2.0915	1.0799	3.1390	3.1390
N2	1.3634		2.3156	1.3078	2.2625	2.1400	2.1031	3.3035
N3	1.3634	2.3156		2.2625	1.3078	2.1400	3.3035	2.1031
C4	2.0915	1.3078	2.2625		1.4719	3.1255	1.0803	2.3005
C5	2.0915	2.2625	1.3078	1.4719		3.1255	2.3005	1.0803
H6	1.0799	2.1400	2.1400	3.1255	3.1255		4.1335	4.1335
H7	3.1390	2.1031	3.3035	1.0803	2.3005	4.1335		2.8028
H8	3.1390	3.3035	2.1031	2.3005	1.0803	4.1335	2.8028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.052	C1	N3	C5	103.052
N2	C1	N3	116.257	N2	C1	H6	121.872
N2	C4	C5	108.819	N2	C4	H7	123.158
N3	C1	H6	121.872	N3	C5	C4	108.819
N3	C5	H8	123.158	C4	C5	H8	128.022
C5	C4	H7	128.022

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

using model chemistry: wB97X-D/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	0.093
2	N	-0.203
3	N	-0.203
4	C	-0.036
5	C	-0.036
6	H	0.120
7	H	0.133
8	H	0.133

<r²>	75.660
(<r²>)^1/2	8.698

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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