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	hartrees
Energy at 0K	-225.408515
Energy at 298.15K	-225.412942
HF Energy	-225.146172
Nuclear repulsion energy	153.101701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	3269	3.65
2	A₁	3254	3254	16.03
3	A₁	1450	1450	14.02
4	A₁	1328	1328	54.32
5	A₁	1171	1171	30.49
6	A₁	1003	1003	2.36
7	A₁	922	922	3.29
8	A₂	882	882	0.00
9	A₂	569	569	0.00
10	B₁	872	872	0.25
11	B₁	767	767	25.79
12	B₁	517	517	31.33
13	B₂	3241	3241	1.42
14	B₂	1546	1546	19.37
15	B₂	1304	1304	0.02
16	B₂	1205	1205	7.70
17	B₂	1013	1013	71.49
18	B₂	765	765	1.64

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	1.405	-1.724
H8	-1.405	-1.724

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3725	1.3725	2.1007	2.1007	1.0809	3.1484	3.1484
N2	1.3725		2.3342	1.3184	2.2737	2.1479	2.1089	3.3174
N3	1.3725	2.3342		2.2737	1.3184	2.1479	3.3174	2.1089
C4	2.1007	1.3184	2.2737		1.4702	3.1361	1.0820	2.3024
C5	2.1007	2.2737	1.3184	1.4702		3.1361	2.3024	1.0820
H6	1.0809	2.1479	2.1479	3.1361	3.1361		4.1440	4.1440
H7	3.1484	2.1089	3.3174	1.0820	2.3024	4.1440		2.8093
H8	3.1484	3.3174	2.1089	2.3024	1.0820	4.1440	2.8093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.622	C1	N3	C5	102.622
N2	C1	N3	116.499	N2	C1	H6	121.751
N2	C4	C5	109.128	N2	C4	H7	122.639
N3	C1	H6	121.751	N3	C5	C4	109.128
N3	C5	H8	122.639	C4	C5	H8	128.232
C5	C4	H7	128.232

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

using model chemistry: B2PLYP=FULL/6-311G*

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: B2PLYP=FULL/6-311G*

States and conformations

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