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	hartrees
Energy at 0K	-225.313756
Energy at 298.15K	-225.318221
HF Energy	-225.313756
Nuclear repulsion energy	153.557889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3111	0.13
2	A₁	3245	3106	14.40
3	A₁	1479	1415	24.72
4	A₁	1326	1269	50.40
5	A₁	1190	1139	26.96
6	A₁	1007	964	2.02
7	A₁	921	881	4.05
8	A₂	900	861	0.00
9	A₂	568	544	0.00
10	B₁	889	850	0.44
11	B₁	770	737	16.81
12	B₁	519	497	27.56
13	B₂	3231	3093	0.84
14	B₂	1553	1486	18.38
15	B₂	1293	1237	0.00
16	B₂	1197	1146	4.89
17	B₂	1040	995	72.94
18	B₂	809	775	0.17

Atom	y (Å)	z (Å)
C1	0.000	1.088
N2	1.163	0.371
N3	-1.163	0.371
C4	0.734	-0.871
C5	-0.734	-0.871
H6	0.000	2.172
H7	1.402	-1.725
H8	-1.402	-1.725

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3663	1.3663	2.0918	2.0918	1.0841	3.1429	3.1429
N2	1.3663		2.3260	1.3137	2.2673	2.1439	2.1096	3.3122
N3	1.3663	2.3260		2.2673	1.3137	2.1439	3.3122	2.1096
C4	2.0918	1.3137	2.2673		1.4681	3.1301	1.0842	2.3002
C5	2.0918	2.2673	1.3137	1.4681		3.1301	2.3002	1.0842
H6	1.0841	2.1439	2.1439	3.1301	3.1301		4.1415	4.1415
H7	3.1429	2.1096	3.3122	1.0842	2.3002	4.1415		2.8033
H8	3.1429	3.3122	2.1096	2.3002	1.0842	4.1415	2.8033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.597	C1	N3	C5	102.597
N2	C1	N3	116.692	N2	C1	H6	121.654
N2	C4	C5	109.057	N2	C4	H7	122.937
N3	C1	H6	121.654	N3	C5	C4	109.057
N3	C5	H8	122.937	C4	C5	H8	128.006
C5	C4	H7	128.006

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

using model chemistry: PBE1PBE/6-31G(2df,p)

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	0.089
2	N	-0.252
3	N	-0.252
4	C	-0.040
5	C	-0.040
6	H	0.168
7	H	0.164
8	H	0.164

<r²>	75.628
(<r²>)^1/2	8.696

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

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

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