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	hartrees
Energy at 0K	-225.572489
Energy at 298.15K	-225.576904
HF Energy	-225.572489
Nuclear repulsion energy	152.770130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3139	1.88
2	A₁	3241	3125	10.19
3	A₁	1448	1396	21.57
4	A₁	1318	1271	57.08
5	A₁	1168	1127	25.96
6	A₁	990	954	1.91
7	A₁	917	884	2.06
8	A₂	875	844	0.00
9	A₂	558	538	0.00
10	B₁	874	843	0.03
11	B₁	757	730	26.48
12	B₁	513	495	29.77
13	B₂	3228	3113	0.46
14	B₂	1532	1477	26.00
15	B₂	1297	1251	0.00
16	B₂	1193	1150	6.73
17	B₂	1021	985	73.66
18	B₂	790	761	0.94

Atom	y (Å)	z (Å)
C1	0.000	1.098
N2	1.167	0.372
N3	-1.167	0.372
C4	0.738	-0.877
C5	-0.738	-0.877
H6	0.000	2.182
H7	1.406	-1.730
H8	-1.406	-1.730

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3743	1.3743	2.1088	2.1088	1.0831	3.1592	3.1592
N2	1.3743		2.3339	1.3213	2.2780	2.1528	2.1165	3.3233
N3	1.3743	2.3339		2.2780	1.3213	2.1528	3.3233	2.1165
C4	2.1088	1.3213	2.2780		1.4754	3.1464	1.0841	2.3077
C5	2.1088	2.2780	1.3213	1.4754		3.1464	2.3077	1.0841
H6	1.0831	2.1528	2.1528	3.1464	3.1464		4.1572	4.1572
H7	3.1592	2.1165	3.3233	1.0841	2.3077	4.1572		2.8129
H8	3.1592	3.3233	2.1165	2.3077	1.0841	4.1572	2.8129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.930	C1	N3	C5	102.930
N2	C1	N3	116.227	N2	C1	H6	121.887
N2	C4	C5	108.957	N2	C4	H7	122.958
N3	C1	H6	121.887	N3	C5	C4	108.957
N3	C5	H8	122.958	C4	C5	H8	128.085
C5	C4	H7	128.085

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

using model chemistry: B3LYP/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	0.064
2	N	-0.267
3	N	-0.267
4	C	0.007
5	C	0.007
6	H	0.152
7	H	0.152
8	H	0.152

	x	y	z	Total
	0.000	0.000	-1.776	1.776
CHELPG
AIM
ESP

<r²>	76.991
(<r²>)^1/2	8.774

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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