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	hartrees
Energy at 0K	-225.304298
Energy at 298.15K	-225.308597
HF Energy	-225.304298
Nuclear repulsion energy	151.689194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	3136	0.64
2	A₁	3148	3130	15.47
3	A₁	1412	1404	20.28
4	A₁	1265	1257	38.44
5	A₁	1138	1131	25.76
6	A₁	960	954	2.13
7	A₁	880	875	3.65
8	A₂	849	844	0.00
9	A₂	543	540	0.00
10	B₁	841	836	0.10
11	B₁	706	702	21.72
12	B₁	468	465	20.48
13	B₂	3134	3116	1.88
14	B₂	1480	1471	17.61
15	B₂	1233	1226	0.01
16	B₂	1148	1142	2.43
17	B₂	988	982	76.00
18	B₂	776	771	0.26

Atom	y (Å)	z (Å)
C1	0.000	1.097
N2	1.181	0.376
N3	-1.181	0.376
C4	0.741	-0.880
C5	-0.741	-0.880
H6	0.000	2.197
H7	1.420	-1.744
H8	-1.420	-1.744

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3841	1.3841	2.1112	2.1112	1.0997	3.1770	3.1770
N2	1.3841		2.3626	1.3307	2.2958	2.1706	2.1339	3.3563
N3	1.3841	2.3626		2.2958	1.3307	2.1706	3.3563	2.1339
C4	2.1112	1.3307	2.2958		1.4814	3.1646	1.0999	2.3276
C5	2.1112	2.2958	1.3307	1.4814		3.1646	2.3276	1.0999
H6	1.0997	2.1706	2.1706	3.1646	3.1646		4.1896	4.1896
H7	3.1770	2.1339	3.3563	1.0999	2.3276	4.1896		2.8405
H8	3.1770	3.3563	2.1339	2.3276	1.0999	4.1896	2.8405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.075	C1	N3	C5	102.075
N2	C1	N3	117.179	N2	C1	H6	121.410
N2	C4	C5	109.335	N2	C4	H7	122.506
N3	C1	H6	121.410	N3	C5	C4	109.335
N3	C5	H8	122.506	C4	C5	H8	128.158
C5	C4	H7	128.158

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.170
2	N	-0.183
3	N	-0.183
4	C	0.064
5	C	0.064
6	H	0.032
7	H	0.018
8	H	0.018

	x	y	z	Total
	0.000	0.000	-1.446	1.446
CHELPG
AIM
ESP

<r²>	77.288
(<r²>)^1/2	8.791

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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