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	hartrees
Energy at 0K	-225.304122
Energy at 298.15K	-225.308410
HF Energy	-225.304122
Nuclear repulsion energy	151.863357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3143	1.73
2	A₁	3169	3133	11.73
3	A₁	1407	1391	20.77
4	A₁	1278	1263	47.89
5	A₁	1139	1126	23.69
6	A₁	965	954	1.78
7	A₁	883	873	2.08
8	A₂	839	829	0.00
9	A₂	536	530	0.00
10	B₁	842	832	0.00
11	B₁	709	701	30.68
12	B₁	469	464	24.58
13	B₂	3156	3120	0.86
14	B₂	1482	1465	22.47
15	B₂	1252	1238	0.01
16	B₂	1162	1149	3.98
17	B₂	993	981	74.73
18	B₂	778	769	0.83

Atom	y (Å)	z (Å)
C1	0.000	1.100
N2	1.178	0.376
N3	-1.178	0.376
C4	0.740	-0.881
C5	-0.740	-0.881
H6	0.000	2.192
H7	1.415	-1.740
H8	-1.415	-1.740

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3827	1.3827	2.1148	2.1148	1.0920	3.1735	3.1735
N2	1.3827		2.3552	1.3305	2.2927	2.1649	2.1292	3.3465
N3	1.3827	2.3552		2.2927	1.3305	2.1649	3.3465	2.1292
C4	2.1148	1.3305	2.2927		1.4802	3.1610	1.0928	2.3202
C5	2.1148	2.2927	1.3305	1.4802		3.1610	2.3202	1.0928
H6	1.0920	2.1649	2.1649	3.1610	3.1610		4.1794	4.1794
H7	3.1735	2.1292	3.3465	1.0928	2.3202	4.1794		2.8302
H8	3.1735	3.3465	2.1292	2.3202	1.0928	4.1794	2.8302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.408	C1	N3	C5	102.408
N2	C1	N3	116.790	N2	C1	H6	121.605
N2	C4	C5	109.197	N2	C4	H7	122.655
N3	C1	H6	121.605	N3	C5	C4	109.197
N3	C5	H8	122.655	C4	C5	H8	128.148
C5	C4	H7	128.148

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

using model chemistry: PBEPBE/6-31+G**

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	-0.012
2	N	-0.208
3	N	-0.208
4	C	-0.036
5	C	-0.036
6	H	0.166
7	H	0.166
8	H	0.166

<r²>	77.685
(<r²>)^1/2	8.814

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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