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	hartrees
Energy at 0K	-225.373124
Energy at 298.15K	-225.377432
HF Energy	-225.373124
Nuclear repulsion energy	152.468212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	3117	1.34
2	A₁	3146	3108	14.38
3	A₁	1397	1380	19.18
4	A₁	1275	1260	43.51
5	A₁	1139	1125	25.91
6	A₁	960	948	1.62
7	A₁	884	873	2.52
8	A₂	862	852	0.00
9	A₂	543	536	0.00
10	B₁	850	840	0.02
11	B₁	714	706	25.86
12	B₁	472	466	23.57
13	B₂	3133	3095	1.27
14	B₂	1476	1458	18.76
15	B₂	1247	1232	0.00
16	B₂	1157	1143	3.33
17	B₂	986	974	76.78
18	B₂	772	763	0.90

Atom	y (Å)	z (Å)
C1	0.000	1.098
N2	1.168	0.372
N3	-1.168	0.372
C4	0.743	-0.877
C5	-0.743	-0.877
H6	0.000	2.187
H7	1.414	-1.735
H8	-1.414	-1.735

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3748	1.3748	2.1094	2.1094	1.0890	3.1660	3.1660
N2	1.3748		2.3357	1.3192	2.2827	2.1578	2.1215	3.3329
N3	1.3748	2.3357		2.2827	1.3192	2.1578	3.3329	2.1215
C4	2.1094	1.3192	2.2827		1.4858	3.1521	1.0897	2.3218
C5	2.1094	2.2827	1.3192	1.4858		3.1521	2.3218	1.0897
H6	1.0890	2.1578	2.1578	3.1521	3.1521		4.1688	4.1688
H7	3.1660	2.1215	3.3329	1.0897	2.3218	4.1688		2.8289
H8	3.1660	3.3329	2.1215	2.3218	1.0897	4.1688	2.8289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.056	C1	N3	C5	103.056
N2	C1	N3	116.308	N2	C1	H6	121.846
N2	C4	C5	108.790	N2	C4	H7	123.166
N3	C1	H6	121.846	N3	C5	C4	108.790
N3	C5	H8	123.166	C4	C5	H8	128.044
C5	C4	H7	128.044

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.080
2	N	-0.195
3	N	-0.195
4	C	-0.039
5	C	-0.039
6	H	0.127
7	H	0.131
8	H	0.131

<r²>	76.992
(<r²>)^1/2	8.775

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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