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	hartrees
Energy at 0K	-225.323955
Energy at 298.15K	-225.328376
HF Energy	-225.099507
Nuclear repulsion energy	152.904844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3291	3124	3.44
2	A₁	3280	3113	12.37
3	A₁	1466	1392	15.09
4	A₁	1338	1270	53.50
5	A₁	1175	1116	29.85
6	A₁	1017	965	3.90
7	A₁	922	875	3.06
8	A₂	879	834	0.00
9	A₂	569	540	0.00
10	B₁	871	827	0.69
11	B₁	771	732	18.61
12	B₁	520	494	31.15
13	B₂	3267	3101	1.65
14	B₂	1560	1480	15.76
15	B₂	1318	1251	0.00
16	B₂	1214	1153	6.69
17	B₂	1017	966	69.76
18	B₂	772	733	0.66

Atom	y (Å)	z (Å)
C1	0.000	1.095
N2	1.170	0.373
N3	-1.170	0.373
C4	0.734	-0.875
C5	-0.734	-0.875
H6	0.000	2.177
H7	1.401	-1.728
H8	-1.401	-1.728

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3745	1.3745	2.1022	2.1022	1.0823	3.1516	3.1516
N2	1.3745		2.3392	1.3216	2.2764	2.1502	2.1138	3.3202
N3	1.3745	2.3392		2.2764	1.3216	2.1502	3.3202	2.1138
C4	2.1022	1.3216	2.2764		1.4685	3.1392	1.0830	2.2996
C5	2.1022	2.2764	1.3216	1.4685		3.1392	2.2996	1.0830
H6	1.0823	2.1502	2.1502	3.1392	3.1392		4.1491	4.1491
H7	3.1516	2.1138	3.3202	1.0830	2.2996	4.1491		2.8024
H8	3.1516	3.3202	2.1138	2.2996	1.0830	4.1491	2.8024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.453	C1	N3	C5	102.453
N2	C1	N3	116.629	N2	C1	H6	121.685
N2	C4	C5	109.233	N2	C4	H7	122.753
N3	C1	H6	121.685	N3	C5	C4	109.233
N3	C5	H8	122.753	C4	C5	H8	128.014
C5	C4	H7	128.014

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

using model chemistry: B2PLYP/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	0.189
2	N	-0.394
3	N	-0.394
4	C	0.020
5	C	0.020
6	H	0.190
7	H	0.184
8	H	0.184

	x	y	z	Total
	0.000	0.000	-1.651	1.651
CHELPG
AIM
ESP

<r²>	76.376
(<r²>)^1/2	8.739

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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