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	hartrees
Energy at 0K	-225.485921
Energy at 298.15K	-225.490262
HF Energy	-225.485921
Nuclear repulsion energy	152.454562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3170	3126	3.01
2	A₁	3158	3114	20.46
3	A₁	1386	1366	15.23
4	A₁	1280	1262	45.79
5	A₁	1131	1115	29.64
6	A₁	955	942	2.01
7	A₁	892	880	1.90
8	A₂	861	849	0.00
9	A₂	551	543	0.00
10	B₁	847	835	0.11
11	B₁	722	712	23.48
12	B₁	491	484	23.78
13	B₂	3144	3100	3.16
14	B₂	1475	1454	18.56
15	B₂	1256	1238	0.00
16	B₂	1161	1144	3.93
17	B₂	981	967	74.47
18	B₂	765	754	2.53

Atom	y (Å)	z (Å)
C1	0.000	1.102
N2	1.170	0.372
N3	-1.170	0.372
C4	0.738	-0.879
C5	-0.738	-0.879
H6	0.000	2.186
H7	1.408	-1.732
H8	-1.408	-1.732

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3788	1.3788	2.1134	2.1134	1.0845	3.1647	3.1647
N2	1.3788		2.3405	1.3236	2.2821	2.1583	2.1184	3.3287
N3	1.3788	2.3405		2.2821	1.3236	2.1583	3.3287	2.1184
C4	2.1134	1.3236	2.2821		1.4767	3.1524	1.0853	2.3103
C5	2.1134	2.2821	1.3236	1.4767		3.1524	2.3103	1.0853
H6	1.0845	2.1583	2.1583	3.1524	3.1524		4.1639	4.1639
H7	3.1647	2.1184	3.3287	1.0853	2.3103	4.1639		2.8167
H8	3.1647	3.3287	2.1184	2.3103	1.0853	4.1639	2.8167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.355	C1	N3	C5	103.355
N2	C1	N3	115.904	N2	C1	H6	122.048
N2	C4	C5	108.693	N2	C4	H7	123.253
N3	C1	H6	122.048	N3	C5	C4	108.693
N3	C5	H8	123.253	C4	C5	H8	128.054
C5	C4	H7	128.054

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

using model chemistry: B97D3/cc-pVTZ

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	0.073
2	N	-0.179
3	N	-0.179
4	C	-0.034
5	C	-0.034
6	H	0.111
7	H	0.120
8	H	0.120

<r²>	76.800
(<r²>)^1/2	8.764

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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