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	hartrees
Energy at 0K	-224.225022
Energy at 298.15K	-224.229680
HF Energy	-224.225022
Nuclear repulsion energy	154.561823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3399	3078	5.54
2	A₁	3385	3065	13.81
3	A₁	1584	1434	23.57
4	A₁	1395	1263	67.21
5	A₁	1229	1113	24.94
6	A₁	1040	942	0.14
7	A₁	988	895	4.30
8	A₂	938	849	0.00
9	A₂	604	547	0.00
10	B₁	916	830	0.34
11	B₁	839	759	16.03
12	B₁	608	550	34.89
13	B₂	3371	3053	2.21
14	B₂	1641	1486	19.91
15	B₂	1400	1268	0.00
16	B₂	1237	1120	16.47
17	B₂	1115	1010	45.60
18	B₂	890	806	5.91

Atom	y (Å)	z (Å)
C1	0.000	1.088
N2	1.148	0.367
N3	-1.148	0.367
C4	0.738	-0.867
C5	-0.738	-0.867
H6	0.000	2.160
H7	1.399	-1.712
H8	-1.399	-1.712

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3559	1.3559	2.0899	2.0899	1.0713	3.1304	3.1304
N2	1.3559		2.2958	1.2998	2.2538	2.1289	2.0941	3.2874
N3	1.3559	2.2958		2.2538	1.2998	2.1289	3.2874	2.0941
C4	2.0899	1.2998	2.2538		1.4766	3.1152	1.0727	2.2981
C5	2.0899	2.2538	1.2998	1.4766		3.1152	2.2981	1.0727
H6	1.0713	2.1289	2.1289	3.1152	3.1152		4.1167	4.1167
H7	3.1304	2.0941	3.2874	1.0727	2.2981	4.1167		2.7973
H8	3.1304	3.2874	2.0941	2.2981	1.0727	4.1167	2.7973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.785	C1	N3	C5	103.785
N2	C1	N3	115.694	N2	C1	H6	122.153
N2	C4	C5	108.369	N2	C4	H7	123.638
N3	C1	H6	122.153	N3	C5	C4	108.369
N3	C5	H8	123.638	C4	C5	H8	127.994
C5	C4	H7	127.994

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

using model chemistry: HF/6-31G(2df,p)

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	0.088
2	N	-0.278
3	N	-0.278
4	C	-0.037
5	C	-0.037
6	H	0.177
7	H	0.182
8	H	0.182

<r²>	75.137
(<r²>)^1/2	8.668

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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