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	hartrees
Energy at 0K	-224.282463
Energy at 298.15K	-224.286735
HF Energy	-224.282463
Nuclear repulsion energy	150.780446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3301	3185	1.18
2	A₁	3279	3164	3.61
3	A₁	1338	1291	4.46
4	A₁	1289	1244	38.90
5	A₁	1104	1065	48.63
6	A₁	922	889	6.16
7	A₁	881	850	0.59
8	A₂	905	874	0.00
9	A₂	580	560	0.00
10	B₁	854	824	0.01
11	B₁	774	747	46.52
12	B₁	510	492	28.71
13	B₂	3264	3150	1.81
14	B₂	1448	1397	0.61
15	B₂	1283	1238	0.01
16	B₂	1168	1127	6.57
17	B₂	948	914	50.05
18	B₂	564	544	16.64

Atom	y (Å)	z (Å)
C1	0.000	1.129
N2	1.182	0.371
N3	-1.182	0.371
C4	0.748	-0.890
C5	-0.748	-0.890
H6	0.000	2.205
H7	1.405	-1.744
H8	-1.405	-1.744

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.4041	1.4041	2.1529	2.1529	1.0763	3.1983	3.1983
N2	1.4041		2.3638	1.3335	2.3050	2.1821	2.1267	3.3417
N3	1.4041	2.3638		2.3050	1.3335	2.1821	3.3417	2.1267
C4	2.1529	1.3335	2.3050		1.4954	3.1842	1.0780	2.3163
C5	2.1529	2.3050	1.3335	1.4954		3.1842	2.3163	1.0780
H6	1.0763	2.1821	2.1821	3.1842	3.1842		4.1919	4.1919
H7	3.1983	2.1267	3.3417	1.0780	2.3163	4.1919		2.8107
H8	3.1983	3.3417	2.1267	2.3163	1.0780	4.1919	2.8107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.673	C1	N3	C5	103.673
N2	C1	N3	114.647	N2	C1	H6	122.676
N2	C4	C5	109.004	N2	C4	H7	123.402
N3	C1	H6	122.676	N3	C5	C4	109.004
N3	C5	H8	123.402	C4	C5	H8	127.595
C5	C4	H7	127.595

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

using model chemistry: B3LYP/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	0.205
2	N	-0.479
3	N	-0.479
4	C	0.028
5	C	0.028
6	H	0.244
7	H	0.226
8	H	0.226

	x	y	z	Total
	0.000	0.000	-1.568	1.568
CHELPG
AIM
ESP

<r²>	78.158
(<r²>)^1/2	8.841

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

using model chemistry: B3LYP/3-21G

States and conformations

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