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	hartrees
Energy at 0K	-225.312242
Energy at 298.15K	-225.316692
HF Energy	-225.312242
Nuclear repulsion energy	153.348671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3129	1.09
2	A₁	3266	3120	9.34
3	A₁	1486	1419	26.79
4	A₁	1330	1271	59.12
5	A₁	1192	1139	24.79
6	A₁	1009	964	1.72
7	A₁	922	881	2.85
8	A₂	883	843	0.00
9	A₂	560	535	0.00
10	B₁	882	843	0.02
11	B₁	765	730	28.28
12	B₁	517	494	31.08
13	B₂	3252	3107	0.17
14	B₂	1557	1487	26.35
15	B₂	1301	1243	0.00
16	B₂	1201	1147	6.39
17	B₂	1046	1000	71.21
18	B₂	813	777	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.092
N2	1.163	0.372
N3	-1.163	0.372
C4	0.735	-0.873
C5	-0.735	-0.873
H6	0.000	2.175
H7	1.404	-1.727
H8	-1.404	-1.727

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3679	1.3679	2.0976	2.0976	1.0837	3.1485	3.1485
N2	1.3679		2.3261	1.3162	2.2697	2.1462	2.1120	3.3153
N3	1.3679	2.3261		2.2697	1.3162	2.1462	3.3153	2.1120
C4	2.0976	1.3162	2.2697		1.4698	3.1357	1.0845	2.3028
C5	2.0976	2.2697	1.3162	1.4698		3.1357	2.3028	1.0845
H6	1.0837	2.1462	2.1462	3.1357	3.1357		4.1468	4.1468
H7	3.1485	2.1120	3.3153	1.0845	2.3028	4.1468		2.8076
H8	3.1485	3.3153	2.1120	2.3028	1.0845	4.1468	2.8076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.779	C1	N3	C5	102.779
N2	C1	N3	116.477	N2	C1	H6	121.761
N2	C4	C5	108.983	N2	C4	H7	122.936
N3	C1	H6	121.761	N3	C5	C4	108.983
N3	C5	H8	122.936	C4	C5	H8	128.081
C5	C4	H7	128.081

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

using model chemistry: PBE1PBE/6-31+G**

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	0.000
2	N	-0.237
3	N	-0.237
4	C	-0.034
5	C	-0.034
6	H	0.178
7	H	0.182
8	H	0.182

<r²>	76.402
(<r²>)^1/2	8.741

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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