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	hartrees
Energy at 0K	-225.472602
Energy at 298.15K	-225.477082
HF Energy	-225.472602
Nuclear repulsion energy	153.366556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3118	0.00
2	A₁	3268	3112	9.83
3	A₁	1499	1428	34.50
4	A₁	1336	1272	67.28
5	A₁	1195	1137	32.78
6	A₁	1012	964	1.89
7	A₁	925	881	2.80
8	A₂	911	867	0.00
9	A₂	567	540	0.00
10	B₁	899	856	0.27
11	B₁	799	761	27.28
12	B₁	529	504	34.45
13	B₂	3258	3102	0.00
14	B₂	1573	1498	27.57
15	B₂	1299	1236	0.01
16	B₂	1204	1146	5.90
17	B₂	1038	989	75.28
18	B₂	789	751	1.34

Atom	y (Å)	z (Å)
C1	0.000	1.093
N2	1.162	0.371
N3	-1.162	0.371
C4	0.736	-0.873
C5	-0.736	-0.873
H6	0.000	2.176
H7	1.402	-1.726
H8	-1.402	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3688	1.3688	2.0993	2.0993	1.0821	3.1493	3.1493
N2	1.3688		2.3248	1.3144	2.2691	2.1468	2.1107	3.3129
N3	1.3688	2.3248		2.2691	1.3144	2.1468	3.3129	2.1107
C4	2.0993	1.3144	2.2691		1.4717	3.1358	1.0831	2.3023
C5	2.0993	2.2691	1.3144	1.4717		3.1358	2.3023	1.0831
H6	1.0821	2.1468	2.1468	3.1358	3.1358		4.1463	4.1463
H7	3.1493	2.1107	3.3129	1.0831	2.3023	4.1463		2.8048
H8	3.1493	3.3129	2.1107	2.3023	1.0831	4.1463	2.8048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.941	C1	N3	C5	102.941
N2	C1	N3	116.247	N2	C1	H6	121.877
N2	C4	C5	108.936	N2	C4	H7	123.082
N3	C1	H6	121.877	N3	C5	C4	108.936
N3	C5	H8	123.082	C4	C5	H8	127.982
C5	C4	H7	127.982

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

using model chemistry: M06-2X/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	0.043
2	N	-0.266
3	N	-0.266
4	C	-0.028
5	C	-0.028
6	H	0.181
7	H	0.182
8	H	0.182

<r²>	76.467
(<r²>)^1/2	8.745

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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