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	hartrees
Energy at 0K	-225.484098
Energy at 298.15K	-225.488551
HF Energy	-225.484098
Nuclear repulsion energy	153.482063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3256	3130	0.55
2	A₁	3250	3124	13.62
3	A₁	1493	1435	25.36
4	A₁	1322	1271	48.61
5	A₁	1196	1149	25.58
6	A₁	1004	965	1.93
7	A₁	916	881	4.81
8	A₂	893	858	0.00
9	A₂	564	542	0.00
10	B₁	887	853	0.19
11	B₁	760	731	19.72
12	B₁	507	488	26.19
13	B₂	3236	3110	0.89
14	B₂	1560	1500	22.76
15	B₂	1285	1235	0.07
16	B₂	1192	1146	3.35
17	B₂	1042	1002	78.80
18	B₂	807	776	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.086
N2	1.165	0.372
N3	-1.165	0.372
C4	0.734	-0.870
C5	-0.734	-0.870
H6	0.000	2.175
H7	1.405	-1.728
H8	-1.405	-1.728

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3664	1.3664	2.0894	2.0894	1.0888	3.1452	3.1452
N2	1.3664		2.3292	1.3143	2.2682	2.1469	2.1129	3.3182
N3	1.3664	2.3292		2.2682	1.3143	2.1469	3.3182	2.1129
C4	2.0894	1.3143	2.2682		1.4671	3.1323	1.0892	2.3043
C5	2.0894	2.2682	1.3143	1.4671		3.1323	2.3043	1.0892
H6	1.0888	2.1469	2.1469	3.1323	3.1323		4.1480	4.1480
H7	3.1452	2.1129	3.3182	1.0892	2.3043	4.1480		2.8105
H8	3.1452	3.3182	2.1129	2.3043	1.0892	4.1480	2.8105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.392	C1	N3	C5	102.392
N2	C1	N3	116.925	N2	C1	H6	121.538
N2	C4	C5	109.146	N2	C4	H7	122.782
N3	C1	H6	121.538	N3	C5	C4	109.146
N3	C5	H8	122.782	C4	C5	H8	128.072
C5	C4	H7	128.072

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

using model chemistry: B1B95/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	0.204
2	N	-0.221
3	N	-0.221
4	C	0.073
5	C	0.073
6	H	0.039
7	H	0.027
8	H	0.027

	x	y	z	Total
	0.000	0.000	-1.538	1.538
CHELPG
AIM
ESP

<r²>	75.816
(<r²>)^1/2	8.707

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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