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	hartrees
Energy at 0K	-225.537679
Energy at 298.15K	-225.541942
HF Energy	-225.537679
Nuclear repulsion energy	151.671949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	3143	6.13
2	A₁	3134	3127	22.91
3	A₁	1371	1367	12.72
4	A₁	1270	1267	46.02
5	A₁	1113	1110	28.34
6	A₁	938	936	2.03
7	A₁	884	882	2.13
8	A₂	837	835	0.00
9	A₂	546	545	0.00
10	B₁	829	827	0.08
11	B₁	704	702	28.32
12	B₁	476	475	23.21
13	B₂	3120	3113	4.37
14	B₂	1464	1460	18.01
15	B₂	1252	1249	0.03
16	B₂	1154	1152	5.35
17	B₂	966	963	73.75
18	B₂	738	736	4.72

Atom	y (Å)	z (Å)
C1	0.000	1.103
N2	1.179	0.374
N3	-1.179	0.374
C4	0.743	-0.882
C5	-0.743	-0.882
H6	0.000	2.193
H7	1.419	-1.737
H8	-1.419	-1.737

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3866	1.3866	2.1195	2.1195	1.0891	3.1751	3.1751
N2	1.3866		2.3589	1.3295	2.2963	2.1673	2.1248	3.3481
N3	1.3866	2.3589		2.2963	1.3295	2.1673	3.3481	2.1248
C4	2.1195	1.3295	2.2963		1.4860	3.1626	1.0903	2.3252
C5	2.1195	2.2963	1.3295	1.4860		3.1626	2.3252	1.0903
H6	1.0891	2.1673	2.1673	3.1626	3.1626		4.1779	4.1779
H7	3.1751	2.1248	3.3481	1.0903	2.3252	4.1779		2.8383
H8	3.1751	3.3481	2.1248	2.3252	1.0903	4.1779	2.8383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.559	C1	N3	C5	102.559
N2	C1	N3	116.552	N2	C1	H6	121.724
N2	C4	C5	109.165	N2	C4	H7	122.508
N3	C1	H6	121.724	N3	C5	C4	109.165
N3	C5	H8	122.508	C4	C5	H8	128.327
C5	C4	H7	128.327

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

using model chemistry: BLYP/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	0.028
2	N	-0.234
3	N	-0.234
4	C	-0.090
5	C	-0.090
6	H	0.212
7	H	0.204
8	H	0.204

<r²>	77.582
(<r²>)^1/2	8.808

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

using model chemistry: BLYP/6-311G*

States and conformations

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