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	hartrees
Energy at 0K	-225.498273
Energy at 298.15K	-225.502737
HF Energy	-225.498273
Nuclear repulsion energy	153.496295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3261	3124	0.32
2	A₁	3254	3117	12.86
3	A₁	1480	1418	23.36
4	A₁	1324	1268	51.75
5	A₁	1195	1145	22.93
6	A₁	1007	964	1.31
7	A₁	915	877	3.36
8	A₂	890	853	0.00
9	A₂	559	535	0.00
10	B₁	896	858	0.07
11	B₁	765	732	23.91
12	B₁	512	490	28.76
13	B₂	3240	3104	0.37
14	B₂	1548	1483	24.30
15	B₂	1290	1236	0.03
16	B₂	1194	1143	3.76
17	B₂	1044	1000	75.67
18	B₂	807	773	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.090
N2	1.162	0.372
N3	-1.162	0.372
C4	0.733	-0.872
C5	-0.733	-0.872
H6	0.000	2.176
H7	1.403	-1.728
H8	-1.403	-1.728

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3661	1.3661	2.0943	2.0943	1.0858	3.1477	3.1477
N2	1.3661		2.3238	1.3151	2.2667	2.1460	2.1131	3.3144
N3	1.3661	2.3238		2.2667	1.3151	2.1460	3.3144	2.1131
C4	2.0943	1.3151	2.2667		1.4668	3.1345	1.0868	2.3014
C5	2.0943	2.2667	1.3151	1.4668		3.1345	2.3014	1.0868
H6	1.0858	2.1460	2.1460	3.1345	3.1345		4.1480	4.1480
H7	3.1477	2.1131	3.3144	1.0868	2.3014	4.1480		2.8058
H8	3.1477	3.3144	2.1131	2.3014	1.0868	4.1480	2.8058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.710	C1	N3	C5	102.710
N2	C1	N3	116.544	N2	C1	H6	121.728
N2	C4	C5	109.018	N2	C4	H7	122.952
N3	C1	H6	121.728	N3	C5	C4	109.018
N3	C5	H8	122.952	C4	C5	H8	128.030
C5	C4	H7	128.030

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

using model chemistry: B1B95/aug-cc-pVDZ

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	0.602
2	N	-0.400
3	N	-0.400
4	C	0.505
5	C	0.505
6	H	-0.195
7	H	-0.309
8	H	-0.309

<r²>	76.174
(<r²>)^1/2	8.728

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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