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	hartrees
Energy at 0K	-225.365628
Energy at 298.15K	-225.370038
HF Energy	-225.365628
Nuclear repulsion energy	151.734789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3337	3337	0.03
2	A₁	3325	3325	1.43
3	A₁	1439	1439	19.68
4	A₁	1321	1321	57.67
5	A₁	1155	1155	47.79
6	A₁	996	996	8.86
7	A₁	921	921	0.79
8	A₂	922	922	0.00
9	A₂	581	581	0.00
10	B₁	869	869	0.98
11	B₁	805	805	38.21
12	B₁	524	524	38.34
13	B₂	3314	3314	0.02
14	B₂	1521	1521	3.29
15	B₂	1295	1295	0.02
16	B₂	1196	1196	9.11
17	B₂	983	983	59.10
18	B₂	680	680	12.06

Atom	y (Å)	z (Å)
C1	0.000	1.123
N2	1.170	0.370
N3	-1.170	0.370
C4	0.741	-0.887
C5	-0.741	-0.887
H6	0.000	2.199
H7	1.406	-1.735
H8	-1.406	-1.735

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3912	1.3912	2.1420	2.1420	1.0759	3.1849	3.1849
N2	1.3912		2.3402	1.3284	2.2875	2.1708	2.1183	3.3269
N3	1.3912	2.3402		2.2875	1.3284	2.1708	3.3269	2.1183
C4	2.1420	1.3284	2.2875		1.4820	3.1734	1.0777	2.3085
C5	2.1420	2.2875	1.3284	1.4820		3.1734	2.3085	1.0777
H6	1.0759	2.1708	2.1708	3.1734	3.1734		4.1773	4.1773
H7	3.1849	2.1183	3.3269	1.0777	2.3085	4.1773		2.8123
H8	3.1849	3.3269	2.1183	2.3085	1.0777	4.1773	2.8123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.904	C1	N3	C5	103.904
N2	C1	N3	114.504	N2	C1	H6	122.748
N2	C4	C5	108.844	N2	C4	H7	123.044
N3	C1	H6	122.748	N3	C5	C4	108.844
N3	C5	H8	123.044	C4	C5	H8	128.112
C5	C4	H7	128.112

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

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

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	0.143
2	N	-0.383
3	N	-0.383
4	C	-0.010
5	C	-0.010
6	H	0.222
7	H	0.211
8	H	0.211

<r²>	77.643
(<r²>)^1/2	8.812

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

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

States and conformations

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