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	hartrees
Energy at 0K	-224.882298
Energy at 298.15K	-224.886670
HF Energy	-224.202122
Nuclear repulsion energy	153.731250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3291	3115	0.76
2	A₁	3279	3103	18.37
3	A₁	1542	1459	42.89
4	A₁	1391	1317	76.06
5	A₁	1209	1145	44.02
6	A₁	1062	1005	11.58
7	A₁	950	899	2.60
8	A₂	952	901	0.00
9	A₂	598	566	0.00
10	B₁	919	870	3.44
11	B₁	852	807	12.95
12	B₁	550	521	41.92
13	B₂	3264	3089	0.52
14	B₂	1660	1571	35.49
15	B₂	1331	1260	0.06
16	B₂	1228	1162	27.52
17	B₂	1009	955	45.24
18	B₂	474	448	0.23

Atom	y (Å)	z (Å)
C1	0.000	1.090
N2	1.165	0.368
N3	-1.165	0.368
C4	0.728	-0.868
C5	-0.728	-0.868
H6	0.000	2.175
H7	1.392	-1.727
H8	-1.392	-1.727

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3701	1.3701	2.0887	2.0887	1.0849	3.1421	3.1421
N2	1.3701		2.3291	1.3107	2.2603	2.1494	2.1074	3.3055
N3	1.3701	2.3291		2.2603	1.3107	2.1494	3.3055	2.1074
C4	2.0887	1.3107	2.2603		1.4560	3.1284	1.0859	2.2877
C5	2.0887	2.2603	1.3107	1.4560		3.1284	2.2877	1.0859
H6	1.0849	2.1494	2.1494	3.1284	3.1284		4.1426	4.1426
H7	3.1421	2.1074	3.3055	1.0859	2.2877	4.1426		2.7845
H8	3.1421	3.3055	2.1074	2.2877	1.0859	4.1426	2.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.336	C1	N3	C5	102.336
N2	C1	N3	116.420	N2	C1	H6	121.790
N2	C4	C5	109.454	N2	C4	H7	122.836
N3	C1	H6	121.790	N3	C5	C4	109.454
N3	C5	H8	122.836	C4	C5	H8	127.710
C5	C4	H7	127.710

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

using model chemistry: CCD/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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All results from a given calculation for C3H3N2 (imidazolyl radical)

using model chemistry: CCD/6-31G*

States and conformations

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