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	hartrees
Energy at 0K	-225.629968
Energy at 298.15K	-225.634382
HF Energy	-225.629968
Nuclear repulsion energy	153.272589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3239	3120	1.68
2	A₁	3225	3107	10.56
3	A₁	1435	1382	19.64
4	A₁	1317	1269	55.58
5	A₁	1164	1121	29.65
6	A₁	981	945	1.81
7	A₁	923	889	1.97
8	A₂	863	832	0.00
9	A₂	561	541	0.00
10	B₁	860	829	0.01
11	B₁	756	728	25.97
12	B₁	512	493	28.43
13	B₂	3212	3095	0.47
14	B₂	1525	1469	21.04
15	B₂	1298	1251	0.02
16	B₂	1193	1149	8.06
17	B₂	1011	974	74.12
18	B₂	772	744	2.73

Atom	y (Å)	z (Å)
C1	0.000	1.097
N2	1.162	0.370
N3	-1.162	0.370
C4	0.736	-0.874
C5	-0.736	-0.874
H6	0.000	2.177
H7	1.404	-1.725
H8	-1.404	-1.725

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3705	1.3705	2.1037	2.1037	1.0803	3.1512	3.1512
N2	1.3705		2.3243	1.3149	2.2699	2.1482	2.1087	3.3125
N3	1.3705	2.3243		2.2699	1.3149	2.1482	3.3125	2.1087
C4	2.1037	1.3149	2.2699		1.4728	3.1385	1.0813	2.3032
C5	2.1037	2.2699	1.3149	1.4728		3.1385	2.3032	1.0813
H6	1.0803	2.1482	2.1482	3.1385	3.1385		4.1464	4.1464
H7	3.1512	2.1087	3.3125	1.0813	2.3032	4.1464		2.8079
H8	3.1512	3.3125	2.1087	2.3032	1.0813	4.1464	2.8079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.118	C1	N3	C5	103.118
N2	C1	N3	115.980	N2	C1	H6	122.010
N2	C4	C5	108.892	N2	C4	H7	122.985
N3	C1	H6	122.010	N3	C5	C4	108.892
N3	C5	H8	122.985	C4	C5	H8	128.123
C5	C4	H7	128.123

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

using model chemistry: B3LYPultrafine/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	-0.038
2	N	-0.123
3	N	-0.123
4	C	-0.066
5	C	-0.066
6	H	0.142
7	H	0.138
8	H	0.138

<r²>	76.499
(<r²>)^1/2	8.746

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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