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	hartrees
Energy at 0K	-225.517080
Energy at 298.15K	-225.521571
HF Energy	-225.517080
Nuclear repulsion energy	153.607642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3250	0.43
2	A₁	3244	3244	7.70
3	A₁	1490	1490	29.90
4	A₁	1331	1331	60.62
5	A₁	1188	1188	34.21
6	A₁	1004	1004	1.74
7	A₁	928	928	4.09
8	A₂	919	919	0.00
9	A₂	574	574	0.00
10	B₁	894	894	0.48
11	B₁	801	801	26.16
12	B₁	530	530	34.87
13	B₂	3235	3235	0.01
14	B₂	1568	1568	24.03
15	B₂	1294	1294	0.00
16	B₂	1200	1200	7.15
17	B₂	1031	1031	77.14
18	B₂	776	776	1.71

Atom	y (Å)	z (Å)
C1	0.000	1.091
N2	1.161	0.369
N3	-1.161	0.369
C4	0.736	-0.870
C5	-0.736	-0.870
H6	0.000	2.172
H7	1.402	-1.723
H8	-1.402	-1.723

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3672	1.3672	2.0950	2.0950	1.0808	3.1438	3.1438
N2	1.3672		2.3224	1.3107	2.2662	2.1441	2.1058	3.3088
N3	1.3672	2.3224		2.2662	1.3107	2.1441	3.3088	2.1058
C4	2.0950	1.3107	2.2662		1.4717	3.1300	1.0818	2.3018
C5	2.0950	2.2662	1.3107	1.4717		3.1300	2.3018	1.0818
H6	1.0808	2.1441	2.1441	3.1300	3.1300		4.1392	4.1392
H7	3.1438	2.1058	3.3088	1.0818	2.3018	4.1392		2.8048
H8	3.1438	3.3088	2.1058	2.3018	1.0818	4.1392	2.8048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.929	C1	N3	C5	102.929
N2	C1	N3	116.273	N2	C1	H6	121.864
N2	C4	C5	108.935	N2	C4	H7	123.032
N3	C1	H6	121.864	N3	C5	C4	108.935
N3	C5	H8	123.032	C4	C5	H8	128.033
C5	C4	H7	128.033

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

using model chemistry: M06-2X/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	0.174
2	N	-0.324
3	N	-0.324
4	C	0.006
5	C	0.006
6	H	0.157
7	H	0.152
8	H	0.152

	x	y	z	Total
	0.000	0.000	-1.635	1.635
CHELPG
AIM
ESP

<r²>	76.020
(<r²>)^1/2	8.719

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

using model chemistry: M06-2X/6-311G**

States and conformations

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