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	hartrees
Energy at 0K	-225.321044
Energy at 298.15K	-225.325358
HF Energy	-225.321044
Nuclear repulsion energy	151.725670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3164	3145	1.30
2	A₁	3155	3136	12.95
3	A₁	1401	1392	18.68
4	A₁	1268	1260	42.70
5	A₁	1139	1132	22.92
6	A₁	962	956	1.37
7	A₁	880	874	2.36
8	A₂	847	842	0.00
9	A₂	538	534	0.00
10	B₁	848	842	0.02
11	B₁	712	707	26.88
12	B₁	474	471	24.34
13	B₂	3141	3121	0.85
14	B₂	1470	1461	20.16
15	B₂	1238	1231	0.00
16	B₂	1151	1144	2.89
17	B₂	990	984	73.76
18	B₂	777	772	0.42

Atom	y (Å)	z (Å)
C1	0.000	1.102
N2	1.178	0.376
N3	-1.178	0.376
C4	0.741	-0.882
C5	-0.741	-0.882
H6	0.000	2.198
H7	1.418	-1.745
H8	-1.418	-1.745

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3834	1.3834	2.1170	2.1170	1.0962	3.1802	3.1802
N2	1.3834		2.3552	1.3312	2.2935	2.1695	2.1341	3.3519
N3	1.3834	2.3552		2.2935	1.3312	2.1695	3.3519	2.1341
C4	2.1170	1.3312	2.2935		1.4811	3.1672	1.0974	2.3250
C5	2.1170	2.2935	1.3312	1.4811		3.1672	2.3250	1.0974
H6	1.0962	2.1695	2.1695	3.1672	3.1672		4.1899	4.1899
H7	3.1802	2.1341	3.3519	1.0974	2.3250	4.1899		2.8367
H8	3.1802	3.3519	2.1341	2.3250	1.0974	4.1899	2.8367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.482	C1	N3	C5	102.482
N2	C1	N3	116.700	N2	C1	H6	121.650
N2	C4	C5	109.168	N2	C4	H7	122.687
N3	C1	H6	121.650	N3	C5	C4	109.168
N3	C5	H8	122.687	C4	C5	H8	128.145
C5	C4	H7	128.145

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

using model chemistry: PBEPBE/aug-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	0.534
2	N	-0.359
3	N	-0.359
4	C	0.528
5	C	0.528
6	H	-0.198
7	H	-0.337
8	H	-0.337

<r²>	77.747
(<r²>)^1/2	8.817

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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