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	hartrees
Energy at 0K	-225.331257
Energy at 298.15K
HF Energy	-225.331257
Nuclear repulsion energy	153.350247

Atom	y (Å)	z (Å)
C1	0.000	1.092
N2	1.163	0.372
N3	-1.163	0.372
C4	0.735	-0.873
C5	-0.735	-0.873
H6	0.000	2.176
H7	1.404	-1.727
H8	-1.404	-1.727

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3679	1.3679	2.0982	2.0982	1.0835	3.1488	3.1488
N2	1.3679		2.3255	1.3161	2.2695	2.1463	2.1119	3.3149
N3	1.3679	2.3255		2.2695	1.3161	2.1463	3.3149	2.1119
C4	2.0982	1.3161	2.2695		1.4700	3.1360	1.0842	2.3027
C5	2.0982	2.2695	1.3161	1.4700		3.1360	2.3027	1.0842
H6	1.0835	2.1463	2.1463	3.1360	3.1360		4.1469	4.1469
H7	3.1488	2.1119	3.3149	1.0842	2.3027	4.1469		2.8074
H8	3.1488	3.3149	2.1119	2.3027	1.0842	4.1469	2.8074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.820	C1	N3	C5	102.820
N2	C1	N3	116.427	N2	C1	H6	121.786
N2	C4	C5	108.966	N2	C4	H7	122.954
N3	C1	H6	121.786	N3	C5	C4	108.966
N3	C5	H8	122.954	C4	C5	H8	128.080
C5	C4	H7	128.080

Number	Element	Mulliken
1	C	0.009
2	N	-0.243
3	N	-0.243
4	C	-0.027
5	C	-0.027
6	H	0.175
7	H	0.178
8	H	0.178

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

using model chemistry: HSEh1PBE/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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<r²>	76.407
(<r²>)^1/2	8.741

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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