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	hartrees
Energy at 0K	-225.648909
Energy at 298.15K	-225.653326
HF Energy	-225.648909
Nuclear repulsion energy	153.131831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3219	3117	1.78
2	A₁	3209	3107	16.81
3	A₁	1436	1390	15.10
4	A₁	1310	1268	52.02
5	A₁	1155	1119	29.01
6	A₁	985	954	2.21
7	A₁	904	875	2.67
8	A₂	888	860	0.00
9	A₂	559	541	0.00
10	B₁	873	845	0.17
11	B₁	758	734	22.51
12	B₁	506	489	26.96
13	B₂	3195	3093	1.99
14	B₂	1521	1473	20.75
15	B₂	1290	1249	0.01
16	B₂	1185	1147	6.73
17	B₂	1006	974	71.85
18	B₂	776	751	0.39

Atom	y (Å)	z (Å)
C1	0.000	1.094
N2	1.167	0.371
N3	-1.167	0.371
C4	0.735	-0.874
C5	-0.735	-0.874
H6	0.000	2.175
H7	1.403	-1.725
H8	-1.403	-1.725

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3721	1.3721	2.1003	2.1003	1.0815	3.1488	3.1488
N2	1.3721		2.3333	1.3178	2.2733	2.1481	2.1098	3.3168
N3	1.3721	2.3333		2.2733	1.3178	2.1481	3.3168	2.1098
C4	2.1003	1.3178	2.2733		1.4706	3.1363	1.0823	2.3020
C5	2.1003	2.2733	1.3178	1.4706		3.1363	2.3020	1.0823
H6	1.0815	2.1481	2.1481	3.1363	3.1363		4.1450	4.1450
H7	3.1488	2.1098	3.3168	1.0823	2.3020	4.1450		2.8070
H8	3.1488	3.3168	2.1098	2.3020	1.0823	4.1450	2.8070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.653	C1	N3	C5	102.653
N2	C1	N3	116.480	N2	C1	H6	121.760
N2	C4	C5	109.107	N2	C4	H7	122.764
N3	C1	H6	121.760	N3	C5	C4	109.107
N3	C5	H8	122.764	C4	C5	H8	128.128
C5	C4	H7	128.128

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

using model chemistry: TPSSh/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	0.106
2	N	-0.208
3	N	-0.208
4	C	-0.015
5	C	-0.015
6	H	0.106
7	H	0.117
8	H	0.117

<r²>	76.250
(<r²>)^1/2	8.732

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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