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	hartrees
Energy at 0K	-224.287263
Energy at 298.15K	-224.291926
HF Energy	-224.287263
Nuclear repulsion energy	154.822490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3398	3080	4.36
2	A₁	3380	3064	12.22
3	A₁	1578	1431	21.47
4	A₁	1396	1266	72.55
5	A₁	1231	1115	23.88
6	A₁	1040	943	0.06
7	A₁	989	897	3.47
8	A₂	947	858	0.00
9	A₂	603	547	0.00
10	B₁	923	837	0.05
11	B₁	842	763	23.54
12	B₁	607	551	36.14
13	B₂	3368	3052	1.18
14	B₂	1639	1486	23.21
15	B₂	1404	1273	0.01
16	B₂	1237	1121	17.92
17	B₂	1114	1010	46.58
18	B₂	885	802	4.10

Atom	y (Å)	z (Å)
C1	0.000	1.089
N2	1.144	0.366
N3	-1.144	0.366
C4	0.737	-0.867
C5	-0.737	-0.867
H6	0.000	2.158
H7	1.396	-1.710
H8	-1.396	-1.710

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3535	1.3535	2.0900	2.0900	1.0691	3.1281	3.1281
N2	1.3535		2.2879	1.2980	2.2485	2.1264	2.0910	3.2806
N3	1.3535	2.2879		2.2485	1.2980	2.1264	3.2806	2.0910
C4	2.0900	1.2980	2.2485		1.4733	3.1133	1.0707	2.2937
C5	2.0900	2.2485	1.2980	1.4733		3.1133	2.2937	1.0707
H6	1.0691	2.1264	2.1264	3.1133	3.1133		4.1125	4.1125
H7	3.1281	2.0910	3.2806	1.0707	2.2937	4.1125		2.7930
H8	3.1281	3.2806	2.0910	2.2937	1.0707	4.1125	2.7930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	104.020	C1	N3	C5	104.020
N2	C1	N3	115.387	N2	C1	H6	122.307
N2	C4	C5	108.287	N2	C4	H7	123.668
N3	C1	H6	122.307	N3	C5	C4	108.287
N3	C5	H8	123.668	C4	C5	H8	128.045
C5	C4	H7	128.045

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

using model chemistry: HF/Def2TZVPP

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	0.267
2	N	-0.391
3	N	-0.391
4	C	0.094
5	C	0.094
6	H	0.101
7	H	0.112
8	H	0.112

	x	y	z	Total
	0.000	0.000	-2.013	2.013
CHELPG
AIM
ESP

<r²>	75.260
(<r²>)^1/2	8.675

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

using model chemistry: HF/Def2TZVPP

States and conformations

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