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	hartrees
Energy at 0K	-224.041114
Energy at 298.15K	-224.045440
HF Energy	-224.041114
Nuclear repulsion energy	151.229236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3324	3190	0.86
2	A₁	3303	3170	2.32
3	A₁	1364	1310	10.24
4	A₁	1298	1246	37.95
5	A₁	1123	1078	51.12
6	A₁	940	903	7.48
7	A₁	895	859	0.15
8	A₂	918	881	0.00
9	A₂	584	561	0.00
10	B₁	865	830	0.03
11	B₁	786	755	51.73
12	B₁	518	498	32.17
13	B₂	3287	3155	1.02
14	B₂	1462	1404	0.54
15	B₂	1285	1234	0.00
16	B₂	1176	1129	8.15
17	B₂	957	919	52.30
18	B₂	610	585	12.62

Atom	y (Å)	z (Å)
C1	0.000	1.125
N2	1.177	0.370
N3	-1.177	0.370
C4	0.745	-0.888
C5	-0.745	-0.888
H6	0.000	2.201
H7	1.404	-1.741
H8	-1.404	-1.741

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3984	1.3984	2.1463	2.1463	1.0763	3.1916	3.1916
N2	1.3984		2.3544	1.3300	2.2975	2.1769	2.1235	3.3349
N3	1.3984	2.3544		2.2975	1.3300	2.1769	3.3349	2.1235
C4	2.1463	1.3300	2.2975		1.4906	3.1778	1.0781	2.3128
C5	2.1463	2.2975	1.3300	1.4906		3.1778	2.3128	1.0781
H6	1.0763	2.1769	2.1769	3.1778	3.1778		4.1851	4.1851
H7	3.1916	2.1235	3.3349	1.0781	2.3128	4.1851		2.8086
H8	3.1916	3.3349	2.1235	2.3128	1.0781	4.1851	2.8086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.720	C1	N3	C5	103.720
N2	C1	N3	114.664	N2	C1	H6	122.668
N2	C4	C5	108.948	N2	C4	H7	123.373
N3	C1	H6	122.668	N3	C5	C4	108.948
N3	C5	H8	123.373	C4	C5	H8	127.679
C5	C4	H7	127.679

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

using model chemistry: HSEh1PBE/3-21G*

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	0.194
2	N	-0.497
3	N	-0.497
4	C	0.006
5	C	0.006
6	H	0.273
7	H	0.257
8	H	0.257

	x	y	z	Total
	0.000	0.000	-1.627	1.627
CHELPG
AIM
ESP

<r²>	77.806
(<r²>)^1/2	8.821

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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