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	hartrees
Energy at 0K	-225.652382
Energy at 298.15K	-225.656799
HF Energy	-225.652382
Nuclear repulsion energy	153.149111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3220	3108	1.29
2	A₁	3211	3099	14.39
3	A₁	1433	1383	15.02
4	A₁	1309	1264	53.30
5	A₁	1156	1116	27.82
6	A₁	985	951	1.93
7	A₁	903	871	2.07
8	A₂	888	857	0.00
9	A₂	557	537	0.00
10	B₁	873	843	0.08
11	B₁	758	732	24.25
12	B₁	506	488	27.09
13	B₂	3197	3086	1.14
14	B₂	1520	1467	22.84
15	B₂	1290	1245	0.02
16	B₂	1184	1143	6.74
17	B₂	1007	972	69.34
18	B₂	777	750	0.52

Atom	y (Å)	z (Å)
C1	0.000	1.095
N2	1.165	0.371
N3	-1.165	0.371
C4	0.735	-0.874
C5	-0.735	-0.874
H6	0.000	2.176
H7	1.404	-1.725
H8	-1.404	-1.725

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3717	1.3717	2.1016	2.1016	1.0814	3.1498	3.1498
N2	1.3717		2.3310	1.3178	2.2724	2.1483	2.1100	3.3159
N3	1.3717	2.3310		2.2724	1.3178	2.1483	3.3159	2.1100
C4	2.1016	1.3178	2.2724		1.4704	3.1376	1.0821	2.3018
C5	2.1016	2.2724	1.3178	1.4704		3.1376	2.3018	1.0821
H6	1.0814	2.1483	2.1483	3.1376	3.1376		4.1460	4.1460
H7	3.1498	2.1100	3.3159	1.0821	2.3018	4.1460		2.8071
H8	3.1498	3.3159	2.1100	2.3018	1.0821	4.1460	2.8071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.764	C1	N3	C5	102.764
N2	C1	N3	116.354	N2	C1	H6	121.823
N2	C4	C5	109.059	N2	C4	H7	122.793
N3	C1	H6	121.823	N3	C5	C4	109.059
N3	C5	H8	122.793	C4	C5	H8	128.148
C5	C4	H7	128.148

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	-0.066
2	N	-0.481
3	N	-0.481
4	C	-0.032
5	C	-0.032
6	H	0.387
7	H	0.353
8	H	0.353

<r²>	76.429
(<r²>)^1/2	8.742

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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