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	hartrees
Energy at 0K	-225.334415
Energy at 298.15K	-225.338874
HF Energy	-225.334415
Nuclear repulsion energy	153.147900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3131	1.87
2	A₁	3246	3122	11.12
3	A₁	1488	1431	25.60
4	A₁	1317	1267	49.69
5	A₁	1190	1144	26.47
6	A₁	1002	964	1.97
7	A₁	920	885	4.53
8	A₂	891	857	0.00
9	A₂	567	546	0.00
10	B₁	880	846	0.20
11	B₁	762	733	20.23
12	B₁	517	497	27.22
13	B₂	3231	3108	0.75
14	B₂	1553	1494	22.08
15	B₂	1282	1233	0.02
16	B₂	1187	1142	4.61
17	B₂	1040	1001	73.82
18	B₂	810	779	0.12

Atom	y (Å)	z (Å)
C1	0.000	1.090
N2	1.166	0.372
N3	-1.166	0.372
C4	0.736	-0.872
C5	-0.736	-0.872
H6	0.000	2.181
H7	1.409	-1.731
H8	-1.409	-1.731

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3695	1.3695	2.0956	2.0956	1.0909	3.1535	3.1535
N2	1.3695		2.3324	1.3167	2.2727	2.1522	2.1171	3.3251
N3	1.3695	2.3324		2.2727	1.3167	2.1522	3.3251	2.1171
C4	2.0956	1.3167	2.2727		1.4713	3.1405	1.0915	2.3105
C5	2.0956	2.2727	1.3167	1.4713		3.1405	2.3105	1.0915
H6	1.0909	2.1522	2.1522	3.1405	3.1405		4.1580	4.1580
H7	3.1535	2.1171	3.3251	1.0915	2.3105	4.1580		2.8187
H8	3.1535	3.3251	2.1171	2.3105	1.0915	4.1580	2.8187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.534	C1	N3	C5	102.534
N2	C1	N3	116.762	N2	C1	H6	121.619
N2	C4	C5	109.085	N2	C4	H7	122.802
N3	C1	H6	121.619	N3	C5	C4	109.085
N3	C5	H8	122.802	C4	C5	H8	128.113
C5	C4	H7	128.113

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

using model chemistry: HSEh1PBE/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	0.194
2	N	-0.226
3	N	-0.226
4	C	0.064
5	C	0.064
6	H	0.050
7	H	0.039
8	H	0.039

	x	y	z	Total
	0.000	0.000	-1.573	1.573
CHELPG
AIM
ESP

<r²>	76.121
(<r²>)^1/2	8.725

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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