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	hartrees
Energy at 0K	-225.636119
Energy at 298.15K	-225.640564
HF Energy	-225.636119
Nuclear repulsion energy	153.407186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3228	3120	1.59
2	A₁	3216	3109	13.49
3	A₁	1438	1390	17.81
4	A₁	1315	1272	51.63
5	A₁	1167	1128	28.74
6	A₁	984	951	1.82
7	A₁	919	888	2.56
8	A₂	895	865	0.00
9	A₂	566	547	0.00
10	B₁	884	855	0.14
11	B₁	762	737	22.66
12	B₁	517	500	28.59
13	B₂	3203	3096	1.00
14	B₂	1526	1475	20.14
15	B₂	1294	1251	0.00
16	B₂	1189	1149	5.94
17	B₂	1014	980	76.48
18	B₂	779	753	1.22

Atom	y (Å)	z (Å)
C1	0.000	1.095
N2	1.162	0.370
N3	-1.162	0.370
C4	0.735	-0.873
C5	-0.735	-0.873
H6	0.000	2.174
H7	1.401	-1.724
H8	-1.401	-1.724

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3691	1.3691	2.1008	2.1008	1.0796	3.1477	3.1477
N2	1.3691		2.3234	1.3144	2.2681	2.1459	2.1078	3.3095
N3	1.3691	2.3234		2.2681	1.3144	2.1459	3.3095	2.1078
C4	2.1008	1.3144	2.2681		1.4706	3.1350	1.0803	2.2994
C5	2.1008	2.2681	1.3144	1.4706		3.1350	2.2994	1.0803
H6	1.0796	2.1459	2.1459	3.1350	3.1350		4.1425	4.1425
H7	3.1477	2.1078	3.3095	1.0803	2.2994	4.1425		2.8018
H8	3.1477	3.3095	2.1078	2.2994	1.0803	4.1425	2.8018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.024	C1	N3	C5	103.024
N2	C1	N3	116.093	N2	C1	H6	121.953
N2	C4	C5	108.929	N2	C4	H7	123.036
N3	C1	H6	121.953	N3	C5	C4	108.929
N3	C5	H8	123.036	C4	C5	H8	128.035
C5	C4	H7	128.035

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

using model chemistry: B3LYP/cc-pVTZ

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	0.076
2	N	-0.193
3	N	-0.193
4	C	-0.045
5	C	-0.045
6	H	0.124
7	H	0.138
8	H	0.138

<r²>	76.195
(<r²>)^1/2	8.729

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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