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	hartrees
Energy at 0K	-225.570895
Energy at 298.15K	-225.575319
HF Energy	-225.570895
Nuclear repulsion energy	152.562720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3132	1.93
2	A₁	3220	3123	12.82
3	A₁	1452	1408	21.60
4	A₁	1304	1265	45.98
5	A₁	1166	1131	28.17
6	A₁	983	953	2.22
7	A₁	914	887	3.51
8	A₂	883	857	0.00
9	A₂	565	548	0.00
10	B₁	872	846	0.26
11	B₁	754	732	18.43
12	B₁	513	498	25.33
13	B₂	3206	3110	1.32
14	B₂	1528	1482	19.86
15	B₂	1276	1238	0.01
16	B₂	1179	1144	4.37
17	B₂	1015	984	75.38
18	B₂	785	761	0.51

Atom	y (Å)	z (Å)
C1	0.000	1.096
N2	1.171	0.373
N3	-1.171	0.373
C4	0.739	-0.876
C5	-0.739	-0.876
H6	0.000	2.187
H7	1.412	-1.735
H8	-1.412	-1.735

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3761	1.3761	2.1061	2.1061	1.0912	3.1642	3.1642
N2	1.3761		2.3411	1.3213	2.2815	2.1594	2.1219	3.3338
N3	1.3761	2.3411		2.2815	1.3213	2.1594	3.3338	2.1219
C4	2.1061	1.3213	2.2815		1.4777	3.1512	1.0917	2.3163
C5	2.1061	2.2815	1.3213	1.4777		3.1512	2.3163	1.0917
H6	1.0912	2.1594	2.1594	3.1512	3.1512		4.1691	4.1691
H7	3.1642	2.1219	3.3338	1.0917	2.3163	4.1691		2.8243
H8	3.1642	3.3338	2.1219	2.3163	1.0917	4.1691	2.8243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.647	C1	N3	C5	102.647
N2	C1	N3	116.563	N2	C1	H6	121.719
N2	C4	C5	109.072	N2	C4	H7	122.847
N3	C1	H6	121.719	N3	C5	C4	109.072
N3	C5	H8	122.847	C4	C5	H8	128.081
C5	C4	H7	128.081

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

using model chemistry: B3LYP/cc-pVDZ

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	0.186
2	N	-0.191
3	N	-0.191
4	C	0.076
5	C	0.076
6	H	0.023
7	H	0.010
8	H	0.010

	x	y	z	Total
	0.000	0.000	-1.524	1.524
CHELPG
AIM
ESP

<r²>	76.631
(<r²>)^1/2	8.754

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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