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	hartrees
Energy at 0K	-225.577081
Energy at 298.15K	-225.581473
HF Energy	-225.577081
Nuclear repulsion energy	152.643955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	3115	3.55
2	A₁	3240	3106	17.98
3	A₁	1454	1394	17.54
4	A₁	1317	1263	51.31
5	A₁	1157	1109	28.21
6	A₁	993	952	3.36
7	A₁	904	867	3.05
8	A₂	876	840	0.00
9	A₂	557	534	0.00
10	B₁	863	827	0.31
11	B₁	754	723	20.65
12	B₁	504	483	28.03
13	B₂	3225	3092	3.63
14	B₂	1536	1473	18.97
15	B₂	1302	1248	0.00
16	B₂	1194	1145	6.89
17	B₂	1013	971	69.38
18	B₂	784	752	0.05

Atom	y (Å)	z (Å)
C1	0.000	1.094
N2	1.173	0.373
N3	-1.173	0.373
C4	0.737	-0.876
C5	-0.737	-0.876
H6	0.000	2.177
H7	1.405	-1.730
H8	-1.405	-1.730

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3768	1.3768	2.1031	2.1031	1.0834	3.1540	3.1540
N2	1.3768		2.3462	1.3230	2.2823	2.1519	2.1159	3.3271
N3	1.3768	2.3462		2.2823	1.3230	2.1519	3.3271	2.1159
C4	2.1031	1.3230	2.2823		1.4741	3.1408	1.0842	2.3060
C5	2.1031	2.2823	1.3230	1.4741		3.1408	2.3060	1.0842
H6	1.0834	2.1519	2.1519	3.1408	3.1408		4.1521	4.1521
H7	3.1540	2.1159	3.3271	1.0842	2.3060	4.1521		2.8098
H8	3.1540	3.3271	2.1159	2.3060	1.0842	4.1521	2.8098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.319	C1	N3	C5	102.319
N2	C1	N3	116.875	N2	C1	H6	121.562
N2	C4	C5	109.243	N2	C4	H7	122.734
N3	C1	H6	121.562	N3	C5	C4	109.243
N3	C5	H8	122.734	C4	C5	H8	128.023
C5	C4	H7	128.023

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

using model chemistry: TPSSh/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	0.245
2	N	-0.421
3	N	-0.421
4	C	0.071
5	C	0.071
6	H	0.157
7	H	0.149
8	H	0.149

	x	y	z	Total
	0.000	0.000	-1.846	1.846
CHELPG
AIM
ESP

<r²>	76.436
(<r²>)^1/2	8.743

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

using model chemistry: TPSSh/6-31G**

States and conformations

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