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	hartrees
Energy at 0K	-224.212846
Energy at 298.15K	-224.216909
HF Energy	-224.212846
Nuclear repulsion energy	149.211359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	3189	1.81
2	A₁	3188	3168	6.55
3	A₁	1275	1267	0.38
4	A₁	1236	1228	33.20
5	A₁	1057	1050	43.08
6	A₁	883	877	4.93
7	A₁	834	829	0.92
8	A₂	859	854	0.00
9	A₂	556	553	0.00
10	B₁	814	809	0.17
11	B₁	720	715	50.38
12	B₁	454	451	18.81
13	B₂	3173	3152	3.56
14	B₂	1386	1377	0.22
15	B₂	1242	1234	0.00
16	B₂	1126	1119	4.87
17	B₂	906	900	43.55
18	B₂	512	509	21.39

Atom	y (Å)	z (Å)
C1	0.000	1.136
N2	1.200	0.375
N3	-1.200	0.375
C4	0.753	-0.898
C5	-0.753	-0.898
H6	0.000	2.220
H7	1.415	-1.758
H8	-1.415	-1.758

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.4212	1.4212	2.1689	2.1689	1.0842	3.2220	3.2220
N2	1.4212		2.4005	1.3492	2.3314	2.2013	2.1443	3.3752
N3	1.4212	2.4005		2.3314	1.3492	2.2013	3.3752	2.1443
C4	2.1689	1.3492	2.3314		1.5059	3.2078	1.0858	2.3326
C5	2.1689	2.3314	1.3492	1.5059		3.2078	2.3326	1.0858
H6	1.0842	2.2013	2.2013	3.2078	3.2078		4.2229	4.2229
H7	3.2220	2.1443	3.3752	1.0858	2.3326	4.2229		2.8302
H8	3.2220	3.3752	2.1443	2.3326	1.0858	4.2229	2.8302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.020	C1	N3	C5	103.020
N2	C1	N3	115.239	N2	C1	H6	122.380
N2	C4	C5	109.361	N2	C4	H7	123.065
N3	C1	H6	122.380	N3	C5	C4	109.361
N3	C5	H8	123.065	C4	C5	H8	127.575
C5	C4	H7	127.575

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

using model chemistry: BLYP/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.181
2	N	-0.437
3	N	-0.437
4	C	0.031
5	C	0.031
6	H	0.224
7	H	0.203
8	H	0.203

	x	y	z	Total
	0.000	0.000	-1.461	1.461
CHELPG
AIM
ESP

<r²>	79.399
(<r²>)^1/2	8.911

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

using model chemistry: BLYP/3-21G*

States and conformations

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