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	hartrees
Energy at 0K	-225.359364
Energy at 298.15K	-225.363650
HF Energy	-225.359364
Nuclear repulsion energy	152.327930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	3126	1.32
2	A₁	3151	3116	12.42
3	A₁	1394	1378	19.73
4	A₁	1276	1262	46.21
5	A₁	1135	1123	27.46
6	A₁	957	946	1.79
7	A₁	888	878	2.09
8	A₂	827	817	0.00
9	A₂	540	534	0.00
10	B₁	828	819	0.01
11	B₁	706	699	28.83
12	B₁	466	461	22.94
13	B₂	3138	3103	0.87
14	B₂	1475	1459	17.89
15	B₂	1252	1238	0.05
16	B₂	1161	1148	5.20
17	B₂	981	970	75.55
18	B₂	766	757	2.43

Atom	y (Å)	z (Å)
C1	0.000	1.098
N2	1.173	0.373
N3	-1.173	0.373
C4	0.739	-0.878
C5	-0.739	-0.878
H6	0.000	2.188
H7	1.413	-1.735
H8	-1.413	-1.735

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3790	1.3790	2.1098	2.1098	1.0897	3.1660	3.1660
N2	1.3790		2.3462	1.3246	2.2851	2.1608	2.1220	3.3366
N3	1.3790	2.3462		2.2851	1.3246	2.1608	3.3366	2.1220
C4	2.1098	1.3246	2.2851		1.4778	3.1537	1.0904	2.3162
C5	2.1098	2.2851	1.3246	1.4778		3.1537	2.3162	1.0904
H6	1.0897	2.1608	2.1608	3.1537	3.1537		4.1697	4.1697
H7	3.1660	2.1220	3.3366	1.0904	2.3162	4.1697		2.8259
H8	3.1660	3.3366	2.1220	2.3162	1.0904	4.1697	2.8259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.573	C1	N3	C5	102.573
N2	C1	N3	116.578	N2	C1	H6	121.711
N2	C4	C5	109.138	N2	C4	H7	122.677
N3	C1	H6	121.711	N3	C5	C4	109.138
N3	C5	H8	122.677	C4	C5	H8	128.185
C5	C4	H7	128.185

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

using model chemistry: PBEPBE/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	-0.098
2	N	-0.062
3	N	-0.062
4	C	-0.091
5	C	-0.091
6	H	0.139
7	H	0.133
8	H	0.133

<r²>	77.188
(<r²>)^1/2	8.786

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

using model chemistry: PBEPBE/TZVP

States and conformations

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