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	hartrees
Energy at 0K	-225.490517
Energy at 298.15K	-225.494991
HF Energy	-225.490517
Nuclear repulsion energy	153.288942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3286	3131	2.27
2	A₁	3271	3116	10.28
3	A₁	1484	1414	25.72
4	A₁	1331	1268	63.49
5	A₁	1192	1136	25.63
6	A₁	1006	959	1.88
7	A₁	924	880	2.79
8	A₂	901	859	0.00
9	A₂	565	538	0.00
10	B₁	880	838	0.41
11	B₁	789	751	27.48
12	B₁	517	492	32.59
13	B₂	3258	3104	0.26
14	B₂	1560	1486	28.52
15	B₂	1297	1235	0.02
16	B₂	1198	1141	6.71
17	B₂	1042	993	71.51
18	B₂	806	767	0.10

Atom	y (Å)	z (Å)
C1	0.000	1.094
N2	1.161	0.371
N3	-1.161	0.371
C4	0.739	-0.873
C5	-0.739	-0.873
H6	0.000	2.178
H7	1.406	-1.727
H8	-1.406	-1.727

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3684	1.3684	2.1019	2.1019	1.0831	3.1528	3.1528
N2	1.3684		2.3229	1.3140	2.2713	2.1479	2.1123	3.3160
N3	1.3684	2.3229		2.2713	1.3140	2.1479	3.3160	2.1123
C4	2.1019	1.3140	2.2713		1.4776	3.1391	1.0839	2.3089
C5	2.1019	2.2713	1.3140	1.4776		3.1391	2.3089	1.0839
H6	1.0831	2.1479	2.1479	3.1391	3.1391		4.1504	4.1504
H7	3.1528	2.1123	3.3160	1.0839	2.3089	4.1504		2.8129
H8	3.1528	3.3160	2.1123	2.3089	1.0839	4.1504	2.8129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.162	C1	N3	C5	103.162
N2	C1	N3	116.151	N2	C1	H6	121.924
N2	C4	C5	108.762	N2	C4	H7	123.213
N3	C1	H6	121.924	N3	C5	C4	108.762
N3	C5	H8	123.213	C4	C5	H8	128.025
C5	C4	H7	128.025

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.028
2	N	-0.262
3	N	-0.262
4	C	-0.022
5	C	-0.022
6	H	0.178
7	H	0.180
8	H	0.180

<r²>	76.407
(<r²>)^1/2	8.741

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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