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	hartrees
Energy at 0K	-225.378476
Energy at 298.15K	-225.382840
HF Energy	-225.378476
Nuclear repulsion energy	151.392777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3333	3192	1.10
2	A₁	3310	3170	4.58
3	A₁	1406	1347	12.14
4	A₁	1309	1254	53.93
5	A₁	1139	1091	38.08
6	A₁	984	942	7.60
7	A₁	908	870	0.81
8	A₂	891	854	0.00
9	A₂	568	544	0.00
10	B₁	857	821	0.01
11	B₁	769	737	41.06
12	B₁	509	487	33.07
13	B₂	3294	3155	0.90
14	B₂	1491	1428	3.05
15	B₂	1294	1239	0.00
16	B₂	1184	1134	9.87
17	B₂	972	931	58.30
18	B₂	703	673	7.25

Atom	y (Å)	z (Å)
C1	0.000	1.122
N2	1.175	0.372
N3	-1.175	0.372
C4	0.741	-0.889
C5	-0.741	-0.889
H6	0.000	2.199
H7	1.408	-1.738
H8	-1.408	-1.738

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3936	1.3936	2.1427	2.1427	1.0776	3.1872	3.1872
N2	1.3936		2.3503	1.3339	2.2942	2.1721	2.1231	3.3355
N3	1.3936	2.3503		2.2942	1.3339	2.1721	3.3355	2.1231
C4	2.1427	1.3339	2.2942		1.4824	3.1758	1.0795	2.3108
C5	2.1427	2.2942	1.3339	1.4824		3.1758	2.3108	1.0795
H6	1.0776	2.1721	2.1721	3.1758	3.1758		4.1812	4.1812
H7	3.1872	2.1231	3.3355	1.0795	2.3108	4.1812		2.8160
H8	3.1872	3.3355	2.1231	2.3108	1.0795	4.1812	2.8160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.529	C1	N3	C5	103.529
N2	C1	N3	114.968	N2	C1	H6	122.516
N2	C4	C5	108.987	N2	C4	H7	122.866
N3	C1	H6	122.516	N3	C5	C4	108.987
N3	C5	H8	122.866	C4	C5	H8	128.147
C5	C4	H7	128.147

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

using model chemistry: B3PW91/6-31G

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	0.133
2	N	-0.380
3	N	-0.380
4	C	-0.004
5	C	-0.004
6	H	0.218
7	H	0.209
8	H	0.209

<r²>	77.744
(<r²>)^1/2	8.817

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

using model chemistry: B3PW91/6-31G

States and conformations

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