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	hartrees
Energy at 0K	-225.336590
Energy at 298.15K	-225.340877
HF Energy	-225.336590
Nuclear repulsion energy	152.203197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3126	4.35
2	A₁	3148	3115	21.88
3	A₁	1403	1389	18.61
4	A₁	1278	1265	45.54
5	A₁	1137	1125	26.65
6	A₁	960	950	1.84
7	A₁	886	877	3.24
8	A₂	841	832	0.00
9	A₂	545	539	0.00
10	B₁	835	826	0.04
11	B₁	702	695	29.21
12	B₁	469	464	23.08
13	B₂	3133	3101	3.13
14	B₂	1482	1467	19.35
15	B₂	1250	1237	0.01
16	B₂	1160	1148	4.35
17	B₂	986	976	77.06
18	B₂	772	764	1.12

Atom	y (Å)	z (Å)
C1	0.000	1.096
N2	1.176	0.374
N3	-1.176	0.374
C4	0.739	-0.878
C5	-0.739	-0.878
H6	0.000	2.187
H7	1.417	-1.734
H8	-1.417	-1.734

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3800	1.3800	2.1077	2.1077	1.0914	3.1652	3.1652
N2	1.3800		2.3522	1.3258	2.2882	2.1613	2.1220	3.3421
N3	1.3800	2.3522		2.2882	1.3258	2.1613	3.3421	2.1220
C4	2.1077	1.3258	2.2882		1.4788	3.1531	1.0922	2.3204
C5	2.1077	2.2882	1.3258	1.4788		3.1531	2.3204	1.0922
H6	1.0914	2.1613	2.1613	3.1531	3.1531		4.1698	4.1698
H7	3.1652	2.1220	3.3421	1.0922	2.3204	4.1698		2.8344
H8	3.1652	3.3421	2.1220	2.3204	1.0922	4.1698	2.8344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.313	C1	N3	C5	102.313
N2	C1	N3	116.911	N2	C1	H6	121.544
N2	C4	C5	109.231	N2	C4	H7	122.408
N3	C1	H6	121.544	N3	C5	C4	109.231
N3	C5	H8	122.408	C4	C5	H8	128.361
C5	C4	H7	128.361

All results from a given calculation for (imidazolyl radical)

using model chemistry: PBEPBE/6-311G*

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	0.038
2	N	-0.253
3	N	-0.253
4	C	-0.093
5	C	-0.093
6	H	0.223
7	H	0.215
8	H	0.215

<r²>	77.059
(<r²>)^1/2	8.778