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	hartrees
Energy at 0K	-225.372199
Energy at 298.15K	-225.376581
HF Energy	-225.372199
Nuclear repulsion energy	151.923706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3352	3196	0.88
2	A₁	3329	3175	3.77
3	A₁	1423	1357	14.30
4	A₁	1319	1258	52.76
5	A₁	1151	1098	37.42
6	A₁	992	946	7.82
7	A₁	911	868	1.27
8	A₂	898	856	0.00
9	A₂	569	543	0.00
10	B₁	868	828	0.02
11	B₁	776	740	40.00
12	B₁	507	484	32.99
13	B₂	3314	3160	0.63
14	B₂	1507	1437	3.25
15	B₂	1301	1241	0.00
16	B₂	1193	1138	9.47
17	B₂	976	931	60.87
18	B₂	710	677	8.69

Atom	y (Å)	z (Å)
C1	0.000	1.117
N2	1.171	0.371
N3	-1.171	0.371
C4	0.739	-0.886
C5	-0.739	-0.886
H6	0.000	2.192
H7	1.403	-1.733
H8	-1.403	-1.733

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3883	1.3883	2.1346	2.1346	1.0753	3.1769	3.1769
N2	1.3883		2.3420	1.3292	2.2860	2.1651	2.1170	3.3249
N3	1.3883	2.3420		2.2860	1.3292	2.1651	3.3249	2.1170
C4	2.1346	1.3292	2.2860		1.4770	3.1654	1.0770	2.3033
C5	2.1346	2.2860	1.3292	1.4770		3.1654	2.3033	1.0770
H6	1.0753	2.1651	2.1651	3.1654	3.1654		4.1687	4.1687
H7	3.1769	2.1170	3.3249	1.0770	2.3033	4.1687		2.8066
H8	3.1769	3.3249	2.1170	2.3033	1.0770	4.1687	2.8066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.510	C1	N3	C5	103.510
N2	C1	N3	115.008	N2	C1	H6	122.496
N2	C4	C5	108.986	N2	C4	H7	122.899
N3	C1	H6	122.496	N3	C5	C4	108.986
N3	C5	H8	122.899	C4	C5	H8	128.115
C5	C4	H7	128.115

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

using model chemistry: B1B95/6-31G

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	0.134
2	N	-0.376
3	N	-0.376
4	C	-0.002
5	C	-0.002
6	H	0.215
7	H	0.204
8	H	0.204

<r²>	77.333
(<r²>)^1/2	8.794

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

using model chemistry: B1B95/6-31G

States and conformations

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