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	hartrees
Energy at 0K	-222.580498
Energy at 298.15K	-222.584055
HF Energy	-222.580498
Nuclear repulsion energy	145.810591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3362	3110	6.54
2	A₁	3341	3091	9.00
3	A₁	1375	1272	0.33
4	A₁	1236	1143	26.61
5	A₁	1044	966	16.83
6	A₁	940	869	24.93
7	A₁	841	778	0.00
8	A₂	812	751	0.00
9	A₂	532	492	0.00
10	B₁	775	717	6.72
11	B₁	673	622	14.98
12	B₁	436	403	13.26
13	B₂	3342	3092	2.33
14	B₂	1481	1370	0.43
15	B₂	1242	1149	0.39
16	B₂	1121	1037	0.21
17	B₂	909	841	19.47
18	B₂	405	375	8.55

Atom	y (Å)	z (Å)
C1	0.000	1.143
N2	1.256	0.384
N3	-1.256	0.384
C4	0.755	-0.907
C5	-0.755	-0.907
H6	0.000	2.256
H7	1.420	-1.796
H8	-1.420	-1.796

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.4674	1.4674	2.1846	2.1846	1.1132	3.2634	3.2634
N2	1.4674		2.5116	1.3846	2.3896	2.2544	2.1855	3.4508
N3	1.4674	2.5116		2.3896	1.3846	2.2544	3.4508	2.1855
C4	2.1846	1.3846	2.3896		1.5102	3.2520	1.1096	2.3493
C5	2.1846	2.3896	1.3846	1.5102		3.2520	2.3493	1.1096
H6	1.1132	2.2544	2.2544	3.2520	3.2520		4.2931	4.2931
H7	3.2634	2.1855	3.4508	1.1096	2.3493	4.2931		2.8395
H8	3.2634	3.4508	2.1855	2.3493	1.1096	4.2931	2.8395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	99.950	C1	N3	C5	99.950
N2	C1	N3	117.700	N2	C1	H6	121.150
N2	C4	C5	111.200	N2	C4	H7	122.001
N3	C1	H6	121.150	N3	C5	C4	111.200
N3	C5	H8	122.001	C4	C5	H8	126.799
C5	C4	H7	126.799

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

using model chemistry: BLYP/STO-3G

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	0.096
2	N	-0.212
3	N	-0.212
4	C	0.010
5	C	0.010
6	H	0.106
7	H	0.101
8	H	0.101

	x	y	z	Total
	0.000	0.000	-1.264	1.264
CHELPG
AIM
ESP

<r²>	81.001
(<r²>)^1/2	9.000

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

using model chemistry: BLYP/STO-3G

States and conformations

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