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	hartrees
Energy at 0K	-222.914401
Energy at 298.15K	-222.918978
HF Energy	-222.914401
Nuclear repulsion energy	152.116164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3486	3167	3.17
2	A₁	3457	3140	1.06
3	A₁	1464	1330	6.99
4	A₁	1332	1210	50.05
5	A₁	1167	1060	46.73
6	A₁	958	870	0.62
7	A₁	932	846	0.94
8	A₂	936	851	0.00
9	A₂	608	552	0.00
10	B₁	893	812	0.72
11	B₁	835	758	48.03
12	B₁	616	560	44.25
13	B₂	3444	3129	2.42
14	B₂	1531	1390	1.16
15	B₂	1376	1250	0.00
16	B₂	1185	1076	2.34
17	B₂	1039	944	59.87
18	B₂	842	765	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.129
N2	1.157	0.366
N3	-1.157	0.366
C4	0.755	-0.887
C5	-0.755	-0.887
H6	0.000	2.191
H7	1.410	-1.726
H8	-1.410	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3860	1.3860	2.1526	2.1526	1.0618	3.1843	3.1843
N2	1.3860		2.3145	1.3159	2.2865	2.1605	2.1077	3.3120
N3	1.3860	2.3145		2.2865	1.3159	2.1605	3.3120	2.1077
C4	2.1526	1.3159	2.2865		1.5107	3.1689	1.0645	2.3224
C5	2.1526	2.2865	1.3159	1.5107		3.1689	2.3224	1.0645
H6	1.0618	2.1605	2.1605	3.1689	3.1689		4.1630	4.1630
H7	3.1843	2.1077	3.3120	1.0645	2.3224	4.1630		2.8200
H8	3.1843	3.3120	2.1077	2.3224	1.0645	4.1630	2.8200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	105.601	C1	N3	C5	105.601
N2	C1	N3	113.230	N2	C1	H6	123.385
N2	C4	C5	107.784	N2	C4	H7	124.267
N3	C1	H6	123.385	N3	C5	C4	107.784
N3	C5	H8	124.267	C4	C5	H8	127.949
C5	C4	H7	127.949

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

using model chemistry: ROHF/3-21G*

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	0.268
2	N	-0.590
3	N	-0.590
4	C	0.039
5	C	0.039
6	H	0.281
7	H	0.276
8	H	0.276

	x	y	z	Total
	0.000	0.000	-1.990	1.990
CHELPG
AIM
ESP

<r²>	77.531
(<r²>)^1/2	8.805

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

using model chemistry: ROHF/3-21G*

States and conformations

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