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	hartrees
Energy at 0K	-225.451330
Energy at 298.15K	-225.455795
HF Energy	-225.176155
Nuclear repulsion energy	153.379138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3257	3125	1.12
2	A₁	3247	3115	11.39
3	A₁	1443	1384	12.96
4	A₁	1323	1270	51.98
5	A₁	1171	1124	29.52
6	A₁	1002	962	2.30
7	A₁	919	881	2.66
8	A₂	908	871	0.00
9	A₂	571	548	0.00
10	B₁	894	858	0.23
11	B₁	781	749	22.30
12	B₁	521	500	30.14
13	B₂	3234	3102	0.55
14	B₂	1538	1475	18.35
15	B₂	1302	1249	0.00
16	B₂	1201	1153	6.25
17	B₂	1011	970	73.03
18	B₂	767	736	1.39

Atom	y (Å)	z (Å)
C1	0.000	1.094
N2	1.164	0.371
N3	-1.164	0.371
C4	0.733	-0.873
C5	-0.733	-0.873
H6	0.000	2.172
H7	1.397	-1.723
H8	-1.397	-1.723

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3701	1.3701	2.0995	2.0995	1.0780	3.1446	3.1446
N2	1.3701		2.3277	1.3169	2.2685	2.1443	2.1072	3.3083
N3	1.3701	2.3277		2.2685	1.3169	2.1443	3.3083	2.1072
C4	2.0995	1.3169	2.2685		1.4658	3.1323	1.0787	2.2934
C5	2.0995	2.2685	1.3169	1.4658		3.1323	2.2934	1.0787
H6	1.0780	2.1443	2.1443	3.1323	3.1323		4.1382	4.1382
H7	3.1446	2.1072	3.3083	1.0787	2.2934	4.1382		2.7945
H8	3.1446	3.3083	2.1072	2.2934	1.0787	4.1382	2.7945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.747	C1	N3	C5	102.747
N2	C1	N3	116.305	N2	C1	H6	121.847
N2	C4	C5	109.100	N2	C4	H7	122.882
N3	C1	H6	121.847	N3	C5	C4	109.100
N3	C5	H8	122.882	C4	C5	H8	128.018
C5	C4	H7	128.018

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

using model chemistry: B2PLYP/cc-pVTZ

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	0.047
2	N	-0.186
3	N	-0.186
4	C	-0.071
5	C	-0.071
6	H	0.146
7	H	0.161
8	H	0.161

<r²>	76.236
(<r²>)^1/2	8.731

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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