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	hartrees
Energy at 0K	-224.306260
Energy at 298.15K	-224.310563
HF Energy	-224.306260
Nuclear repulsion energy	153.026709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3117	1.58
2	A₁	3147	3112	5.48
3	A₁	1458	1442	30.12
4	A₁	1277	1263	41.73
5	A₁	1186	1173	20.89
6	A₁	977	966	1.61
7	A₁	892	882	5.45
8	A₂	855	846	0.00
9	A₂	544	538	0.00
10	B₁	857	847	0.00
11	B₁	684	676	27.69
12	B₁	433	429	17.75
13	B₂	3136	3102	0.07
14	B₂	1507	1491	16.65
15	B₂	1233	1219	1.07
16	B₂	1158	1145	0.01
17	B₂	1030	1019	94.24
18	B₂	814	805	0.09

Atom	y (Å)	z (Å)
C1	0.000	1.089
N2	1.166	0.373
N3	-1.166	0.373
C4	0.734	-0.873
C5	-0.734	-0.873
H6	0.000	2.191
H7	1.417	-1.738
H8	-1.417	-1.738

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3679	1.3679	2.0950	2.0950	1.1021	3.1619	3.1619
N2	1.3679		2.3314	1.3189	2.2723	2.1595	2.1259	3.3354
N3	1.3679	2.3314		2.2723	1.3189	2.1595	3.3354	2.1259
C4	2.0950	1.3189	2.2723		1.4685	3.1510	1.1015	2.3181
C5	2.0950	2.2723	1.3189	1.4685		3.1510	2.3181	1.1015
H6	1.1021	2.1595	2.1595	3.1510	3.1510		4.1766	4.1766
H7	3.1619	2.1259	3.3354	1.1015	2.3181	4.1766		2.8331
H8	3.1619	3.3354	2.1259	2.3181	1.1015	4.1766	2.8331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.457	C1	N3	C5	102.457
N2	C1	N3	116.896	N2	C1	H6	121.552
N2	C4	C5	109.094	N2	C4	H7	122.630
N3	C1	H6	121.552	N3	C5	C4	109.094
N3	C5	H8	122.630	C4	C5	H8	128.275
C5	C4	H7	128.275

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

using model chemistry: LSDA/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	0.087
2	N	-0.137
3	N	-0.137
4	C	0.001
5	C	0.001
6	H	0.070
7	H	0.056
8	H	0.056

	x	y	z	Total
	0.000	0.000	-1.456	1.456
CHELPG
AIM
ESP

<r²>	76.254
(<r²>)^1/2	8.732

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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