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	hartrees
Energy at 0K	-37.535103
Energy at 298.15K	-37.539721
HF Energy	-37.535103
Nuclear repulsion energy	77.930965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3426	3095	9.14
2	A₁	3408	3078	18.65
3	A₁	1573	1421	23.36
4	A₁	1384	1250	76.29
5	A₁	1217	1099	22.97
6	A₁	1036	936	0.08
7	A₁	977	883	3.86
8	A₂	913	825	0.00
9	A₂	594	536	0.00
10	B₁	892	806	0.05
11	B₁	822	742	30.31
12	B₁	601	543	34.65
13	B₂	3395	3067	2.63
14	B₂	1626	1469	30.41
15	B₂	1395	1260	0.03
16	B₂	1227	1108	20.09
17	B₂	1114	1006	43.93
18	B₂	888	803	4.48

Atom	y (Å)	z (Å)
C1	0.000	1.096
N2	1.156	0.369
N3	-1.156	0.369
C4	0.744	-0.873
C5	-0.744	-0.873
H6	0.000	2.169
H7	1.408	-1.719
H8	-1.408	-1.719

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3654	1.3654	2.1049	2.1049	1.0734	3.1471	3.1471
N2	1.3654		2.3117	1.3084	2.2702	2.1393	2.1029	3.3064
N3	1.3654	2.3117		2.2702	1.3084	2.1393	3.3064	2.1029
C4	2.1049	1.3084	2.2702		1.4890	3.1320	1.0750	2.3127
C5	2.1049	2.2702	1.3084	1.4890		3.1320	2.3127	1.0750
H6	1.0734	2.1393	2.1393	3.1320	3.1320		4.1351	4.1351
H7	3.1471	2.1029	3.3064	1.0750	2.3127	4.1351		2.8160
H8	3.1471	3.3064	2.1029	2.3127	1.0750	4.1351	2.8160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.838	C1	N3	C5	103.838
N2	C1	N3	115.674	N2	C1	H6	122.163
N2	C4	C5	108.325	N2	C4	H7	123.559
N3	C1	H6	122.163	N3	C5	C4	108.325
N3	C5	H8	123.559	C4	C5	H8	128.117
C5	C4	H7	128.117

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

using model chemistry: HF/CEP-121G*

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	-0.155
2	N	-0.099
3	N	-0.099
4	C	-0.157
5	C	-0.157
6	H	0.213
7	H	0.226
8	H	0.226

<r²>	62.649
(<r²>)^1/2	7.915

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

using model chemistry: HF/CEP-121G*

States and conformations

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