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	hartrees
Energy at 0K	-225.292944
Energy at 298.15K	-225.297234
HF Energy	-225.292944
Nuclear repulsion energy	151.914171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	3127	0.90
2	A₁	3165	3122	16.92
3	A₁	1414	1395	19.50
4	A₁	1281	1264	42.81
5	A₁	1138	1122	25.74
6	A₁	968	955	2.84
7	A₁	884	872	2.96
8	A₂	845	833	0.00
9	A₂	543	535	0.00
10	B₁	839	827	0.18
11	B₁	708	698	21.96
12	B₁	469	463	22.96
13	B₂	3151	3108	2.72
14	B₂	1490	1470	15.29
15	B₂	1258	1241	0.00
16	B₂	1165	1149	3.46
17	B₂	991	977	74.42
18	B₂	777	766	0.31

Atom	y (Å)	z (Å)
C1	0.000	1.097
N2	1.180	0.376
N3	-1.180	0.376
C4	0.740	-0.879
C5	-0.740	-0.879
H6	0.000	2.189
H7	1.413	-1.740
H8	-1.413	-1.740

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3828	1.3828	2.1095	2.1095	1.0928	3.1690	3.1690
N2	1.3828		2.3600	1.3297	2.2933	2.1638	2.1285	3.3465
N3	1.3828	2.3600		2.2933	1.3297	2.1638	3.3465	2.1285
C4	2.1095	1.3297	2.2933		1.4793	3.1563	1.0930	2.3183
C5	2.1095	2.2933	1.3297	1.4793		3.1563	2.3183	1.0930
H6	1.0928	2.1638	2.1638	3.1563	3.1563		4.1757	4.1757
H7	3.1690	2.1285	3.3465	1.0930	2.3183	4.1757		2.8256
H8	3.1690	3.3465	2.1285	2.3183	1.0930	4.1757	2.8256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.086	C1	N3	C5	102.086
N2	C1	N3	117.151	N2	C1	H6	121.425
N2	C4	C5	109.339	N2	C4	H7	122.645
N3	C1	H6	121.425	N3	C5	C4	109.339
N3	C5	H8	122.645	C4	C5	H8	128.017
C5	C4	H7	128.017

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

using model chemistry: PBEPBE/6-31G**

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	0.222
2	N	-0.381
3	N	-0.381
4	C	0.070
5	C	0.070
6	H	0.140
7	H	0.130
8	H	0.130

	x	y	z	Total
	0.000	0.000	-1.551	1.551
CHELPG
AIM
ESP

<r²>	77.038
(<r²>)^1/2	8.777

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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