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	hartrees
Energy at 0K	-224.313933
Energy at 298.15K	-224.318229
HF Energy	-224.313933
Nuclear repulsion energy	153.219666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3174	3126	0.25
2	A₁	3165	3118	5.52
3	A₁	1452	1431	32.53
4	A₁	1291	1272	49.27
5	A₁	1185	1167	18.34
6	A₁	984	969	1.19
7	A₁	896	882	3.44
8	A₂	845	833	0.00
9	A₂	537	529	0.00
10	B₁	857	844	0.05
11	B₁	689	679	34.27
12	B₁	438	431	21.99
13	B₂	3153	3105	0.01
14	B₂	1509	1486	22.53
15	B₂	1251	1233	0.62
16	B₂	1174	1157	0.22
17	B₂	1036	1021	95.78
18	B₂	814	802	0.03

Atom	y (Å)	z (Å)
C1	0.000	1.092
N2	1.162	0.373
N3	-1.162	0.373
C4	0.733	-0.874
C5	-0.733	-0.874
H6	0.000	2.186
H7	1.411	-1.733
H8	-1.411	-1.733

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3665	1.3665	2.0981	2.0981	1.0941	3.1580	3.1580
N2	1.3665		2.3243	1.3187	2.2688	2.1535	2.1210	3.3254
N3	1.3665	2.3243		2.2688	1.3187	2.1535	3.3254	2.1210
C4	2.0981	1.3187	2.2688		1.4663	3.1466	1.0945	2.3100
C5	2.0981	2.2688	1.3187	1.4663		3.1466	2.3100	1.0945
H6	1.0941	2.1535	2.1535	3.1466	3.1466		4.1656	4.1656
H7	3.1580	2.1210	3.3254	1.0945	2.3100	4.1656		2.8222
H8	3.1580	3.3254	2.1210	2.3100	1.0945	4.1656	2.8222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.755	C1	N3	C5	102.755
N2	C1	N3	116.521	N2	C1	H6	121.740
N2	C4	C5	108.985	N2	C4	H7	122.745
N3	C1	H6	121.740	N3	C5	C4	108.985
N3	C5	H8	122.745	C4	C5	H8	128.270
C5	C4	H7	128.270

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

using model chemistry: LSDA/6-31+G**

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	-0.019
2	N	-0.217
3	N	-0.217
4	C	-0.048
5	C	-0.048
6	H	0.183
7	H	0.182
8	H	0.182

<r²>	76.618
(<r²>)^1/2	8.753

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

using model chemistry: LSDA/6-31+G**

States and conformations

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