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	hartrees
Energy at 0K	-225.395879
Energy at 298.15K	-225.400354
HF Energy	-225.395879
Nuclear repulsion energy	153.868722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3119	0.74
2	A₁	3234	3111	11.28
3	A₁	1467	1411	22.85
4	A₁	1324	1273	54.09
5	A₁	1189	1143	26.13
6	A₁	1002	964	1.39
7	A₁	921	886	2.72
8	A₂	902	868	0.00
9	A₂	566	544	0.00
10	B₁	891	857	0.06
11	B₁	770	740	23.67
12	B₁	520	501	29.12
13	B₂	3221	3098	0.26
14	B₂	1544	1485	23.85
15	B₂	1294	1245	0.00
16	B₂	1193	1147	5.68
17	B₂	1035	995	71.82
18	B₂	804	773	0.02

Atom	y (Å)	z (Å)
C1	0.000	1.090
N2	1.158	0.370
N3	-1.158	0.370
C4	0.733	-0.870
C5	-0.733	-0.870
H6	0.000	2.171
H7	1.400	-1.722
H8	-1.400	-1.722

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3634	1.3634	2.0928	2.0928	1.0812	3.1410	3.1410
N2	1.3634		2.3153	1.3107	2.2608	2.1414	2.1054	3.3037
N3	1.3634	2.3153		2.2608	1.3107	2.1414	3.3037	2.1054
C4	2.0928	1.3107	2.2608		1.4657	3.1286	1.0816	2.2964
C5	2.0928	2.2608	1.3107	1.4657		3.1286	2.2964	1.0816
H6	1.0812	2.1414	2.1414	3.1286	3.1286		4.1370	4.1370
H7	3.1410	2.1054	3.3037	1.0816	2.2964	4.1370		2.7997
H8	3.1410	3.3037	2.1054	2.2964	1.0816	4.1370	2.7997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.982	C1	N3	C5	102.982
N2	C1	N3	116.216	N2	C1	H6	121.892
N2	C4	C5	108.910	N2	C4	H7	123.015
N3	C1	H6	121.892	N3	C5	C4	108.910
N3	C5	H8	123.015	C4	C5	H8	128.074
C5	C4	H7	128.074

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

using model chemistry: HSEh1PBE/aug-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	-0.250
2	N	-0.413
3	N	-0.413
4	C	-0.233
5	C	-0.233
6	H	0.533
7	H	0.504
8	H	0.504

<r²>	75.898
(<r²>)^1/2	8.712

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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