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	hartrees
Energy at 0K	-225.409281
Energy at 298.15K	-225.413676
HF Energy	-225.168526
Nuclear repulsion energy	153.287665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	3122	1.22
2	A₁	3259	3110	9.62
3	A₁	1441	1375	14.19
4	A₁	1328	1268	55.88
5	A₁	1168	1115	31.07
6	A₁	1000	955	2.49
7	A₁	925	883	1.93
8	A₂	830	792	0.00
9	A₂	558	533	0.00
10	B₁	840	801	0.00
11	B₁	759	724	26.27
12	B₁	509	485	29.22
13	B₂	3247	3099	0.27
14	B₂	1540	1470	19.89
15	B₂	1311	1251	0.07
16	B₂	1209	1154	8.83
17	B₂	1008	963	68.16
18	B₂	752	718	3.09

Atom	y (Å)	z (Å)
C1	0.000	1.096
N2	1.164	0.371
N3	-1.164	0.371
C4	0.734	-0.874
C5	-0.734	-0.874
H6	0.000	2.174
H7	1.400	-1.724
H8	-1.400	-1.724

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3713	1.3713	2.1019	2.1019	1.0787	3.1477	3.1477
N2	1.3713		2.3278	1.3167	2.2695	2.1467	2.1075	3.3103
N3	1.3713	2.3278		2.2695	1.3167	2.1467	3.3103	2.1075
C4	2.1019	1.3167	2.2695		1.4677	3.1354	1.0795	2.2965
C5	2.1019	2.2695	1.3167	1.4677		3.1354	2.2965	1.0795
H6	1.0787	2.1467	2.1467	3.1354	3.1354		4.1417	4.1417
H7	3.1477	2.1075	3.3103	1.0795	2.2965	4.1417		2.7994
H8	3.1477	3.3103	2.1075	2.2965	1.0795	4.1417	2.7994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.860	C1	N3	C5	102.860
N2	C1	N3	116.155	N2	C1	H6	121.923
N2	C4	C5	109.062	N2	C4	H7	122.857
N3	C1	H6	121.923	N3	C5	C4	109.062
N3	C5	H8	122.857	C4	C5	H8	128.081
C5	C4	H7	128.081

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

using model chemistry: B2PLYP/TZVP

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	-0.041
2	N	-0.112
3	N	-0.112
4	C	-0.070
5	C	-0.070
6	H	0.138
7	H	0.133
8	H	0.133

<r²>	76.539
(<r²>)^1/2	8.749

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

using model chemistry: B2PLYP/TZVP

States and conformations

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