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	hartrees
Energy at 0K	-225.506876
Energy at 298.15K	-225.511331
HF Energy	-225.506876
Nuclear repulsion energy	153.425283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3276	3117	1.95
2	A₁	3268	3109	13.16
3	A₁	1491	1418	24.80
4	A₁	1334	1270	54.26
5	A₁	1190	1132	27.47
6	A₁	1011	962	2.65
7	A₁	925	880	3.77
8	A₂	891	848	0.00
9	A₂	567	540	0.00
10	B₁	879	837	0.32
11	B₁	768	731	20.39
12	B₁	520	495	30.46
13	B₂	3254	3096	1.45
14	B₂	1564	1488	19.52
15	B₂	1309	1246	0.01
16	B₂	1205	1146	6.41
17	B₂	1042	992	71.20
18	B₂	809	770	0.05

Atom	y (Å)	z (Å)
C1	0.000	1.090
N2	1.164	0.371
N3	-1.164	0.371
C4	0.735	-0.872
C5	-0.735	-0.872
H6	0.000	2.172
H7	1.401	-1.725
H8	-1.401	-1.725

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3680	1.3680	2.0941	2.0941	1.0826	3.1443	3.1443
N2	1.3680		2.3286	1.3151	2.2696	2.1443	2.1100	3.3134
N3	1.3680	2.3286		2.2696	1.3151	2.1443	3.3134	2.1100
C4	2.0941	1.3151	2.2696		1.4694	3.1311	1.0832	2.3003
C5	2.0941	2.2696	1.3151	1.4694		3.1311	2.3003	1.0832
H6	1.0826	2.1443	2.1443	3.1311	3.1311		4.1417	4.1417
H7	3.1443	2.1100	3.3134	1.0832	2.3003	4.1417		2.8027
H8	3.1443	3.3134	2.1100	2.3003	1.0832	4.1417	2.8027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.598	C1	N3	C5	102.598
N2	C1	N3	116.668	N2	C1	H6	121.666
N2	C4	C5	109.068	N2	C4	H7	122.948
N3	C1	H6	121.666	N3	C5	C4	109.068
N3	C5	H8	122.948	C4	C5	H8	127.984
C5	C4	H7	127.984

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

using model chemistry: mPW1PW91/6-31G**

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	0.243
2	N	-0.425
3	N	-0.425
4	C	0.064
5	C	0.064
6	H	0.164
7	H	0.158
8	H	0.158

	x	y	z	Total
	0.000	0.000	-1.684	1.684
CHELPG
AIM
ESP

<r²>	75.827
(<r²>)^1/2	8.708

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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