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	hartrees
Energy at 0K	-225.607014
Energy at 298.15K	-225.611427
HF Energy	-225.607014
Nuclear repulsion energy	153.099223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	3128	4.66
2	A₁	3222	3113	19.21
3	A₁	1443	1394	18.78
4	A₁	1317	1272	54.00
5	A₁	1165	1126	29.38
6	A₁	983	950	1.89
7	A₁	921	890	3.06
8	A₂	877	848	0.00
9	A₂	567	548	0.00
10	B₁	867	838	0.15
11	B₁	752	726	25.68
12	B₁	515	498	28.96
13	B₂	3208	3100	2.33
14	B₂	1531	1479	21.75
15	B₂	1294	1251	0.00
16	B₂	1191	1151	6.85
17	B₂	1015	980	75.96
18	B₂	779	752	1.53

Atom	y (Å)	z (Å)
C1	0.000	1.095
N2	1.165	0.371
N3	-1.165	0.371
C4	0.737	-0.874
C5	-0.737	-0.874
H6	0.000	2.177
H7	1.408	-1.725
H8	-1.408	-1.725

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3719	1.3719	2.1024	2.1024	1.0822	3.1516	3.1516
N2	1.3719		2.3307	1.3164	2.2738	2.1495	2.1095	3.3189
N3	1.3719	2.3307		2.2738	1.3164	2.1495	3.3189	2.1095
C4	2.1024	1.3164	2.2738		1.4748	3.1389	1.0833	2.3082
C5	2.1024	2.2738	1.3164	1.4748		3.1389	2.3082	1.0833
H6	1.0822	2.1495	2.1495	3.1389	3.1389		4.1480	4.1480
H7	3.1516	2.1095	3.3189	1.0833	2.3082	4.1480		2.8168
H8	3.1516	3.3189	2.1095	2.3082	1.0833	4.1480	2.8168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.878	C1	N3	C5	102.878
N2	C1	N3	116.300	N2	C1	H6	121.850
N2	C4	C5	108.972	N2	C4	H7	122.756
N3	C1	H6	121.850	N3	C5	C4	108.972
N3	C5	H8	122.756	C4	C5	H8	128.273
C5	C4	H7	128.273

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

using model chemistry: B3LYP/6-311G*

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	0.046
2	N	-0.267
3	N	-0.267
4	C	-0.089
5	C	-0.089
6	H	0.227
7	H	0.220
8	H	0.220

<r²>	76.397
(<r²>)^1/2	8.741

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

using model chemistry: B3LYP/6-311G*

States and conformations

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