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	hartrees
Energy at 0K	-225.512983
Energy at 298.15K	-225.517465
HF Energy	-225.512983
Nuclear repulsion energy	153.621386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3263	0.10
2	A₁	3257	3257	13.87
3	A₁	1493	1493	29.48
4	A₁	1336	1336	62.78
5	A₁	1189	1189	35.25
6	A₁	1006	1006	1.68
7	A₁	930	930	4.03
8	A₂	913	913	0.00
9	A₂	576	576	0.00
10	B₁	891	891	0.43
11	B₁	797	797	26.64
12	B₁	533	533	34.22
13	B₂	3246	3246	0.15
14	B₂	1572	1572	25.26
15	B₂	1302	1302	0.00
16	B₂	1204	1204	6.82
17	B₂	1033	1033	77.22
18	B₂	779	779	1.81

Atom	y (Å)	z (Å)
C1	0.000	1.090
N2	1.161	0.369
N3	-1.161	0.369
C4	0.736	-0.870
C5	-0.736	-0.870
H6	0.000	2.171
H7	1.404	-1.722
H8	-1.404	-1.722

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3670	1.3670	2.0940	2.0940	1.0811	3.1429	3.1429
N2	1.3670		2.3228	1.3107	2.2662	2.1439	2.1050	3.3095
N3	1.3670	2.3228		2.2662	1.3107	2.1439	3.3095	2.1050
C4	2.0940	1.3107	2.2662		1.4714	3.1294	1.0822	2.3027
C5	2.0940	2.2662	1.3107	1.4714		3.1294	2.3027	1.0822
H6	1.0811	2.1439	2.1439	3.1294	3.1294		4.1384	4.1384
H7	3.1429	2.1050	3.3095	1.0822	2.3027	4.1384		2.8076
H8	3.1429	3.3095	2.1050	2.3027	1.0822	4.1384	2.8076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.875	C1	N3	C5	102.875
N2	C1	N3	116.344	N2	C1	H6	121.828
N2	C4	C5	108.953	N2	C4	H7	122.925
N3	C1	H6	121.828	N3	C5	C4	108.953
N3	C5	H8	122.925	C4	C5	H8	128.122
C5	C4	H7	128.122

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

using model chemistry: M06-2X/6-311G*

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	0.070
2	N	-0.316
3	N	-0.316
4	C	-0.090
5	C	-0.090
6	H	0.252
7	H	0.246
8	H	0.246

<r²>	76.023
(<r²>)^1/2	8.719

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

using model chemistry: M06-2X/6-311G*

States and conformations

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