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	hartrees
Energy at 0K	-225.385787
Energy at 298.15K	-225.390234
HF Energy	-225.385787
Nuclear repulsion energy	153.764064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3125	1.34
2	A₁	3243	3114	10.10
3	A₁	1468	1410	25.22
4	A₁	1326	1273	57.34
5	A₁	1185	1138	28.87
6	A₁	999	959	1.71
7	A₁	928	891	2.71
8	A₂	868	833	0.00
9	A₂	563	541	0.00
10	B₁	866	831	0.00
11	B₁	762	732	25.71
12	B₁	516	496	28.98
13	B₂	3230	3101	0.24
14	B₂	1547	1485	22.26
15	B₂	1301	1249	0.03
16	B₂	1199	1151	7.99
17	B₂	1031	990	72.73
18	B₂	800	768	0.40

Atom	y (Å)	z (Å)
C1	0.000	1.091
N2	1.159	0.370
N3	-1.159	0.370
C4	0.734	-0.870
C5	-0.734	-0.870
H6	0.000	2.172
H7	1.403	-1.722
H8	-1.403	-1.722

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3647	1.3647	2.0940	2.0940	1.0817	3.1428	3.1428
N2	1.3647		2.3173	1.3107	2.2627	2.1430	2.1055	3.3066
N3	1.3647	2.3173		2.2627	1.3107	2.1430	3.3066	2.1055
C4	2.0940	1.3107	2.2627		1.4680	3.1301	1.0825	2.2999
C5	2.0940	2.2627	1.3107	1.4680		3.1301	2.2999	1.0825
H6	1.0817	2.1430	2.1430	3.1301	3.1301		4.1390	4.1390
H7	3.1428	2.1055	3.3066	1.0825	2.2999	4.1390		2.8050
H8	3.1428	3.3066	2.1055	2.2999	1.0825	4.1390	2.8050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.993	C1	N3	C5	102.993
N2	C1	N3	116.205	N2	C1	H6	121.897
N2	C4	C5	108.904	N2	C4	H7	122.956
N3	C1	H6	121.897	N3	C5	C4	108.904
N3	C5	H8	122.956	C4	C5	H8	128.139
C5	C4	H7	128.139

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

using model chemistry: HSEh1PBE/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	-0.072
2	N	-0.097
3	N	-0.097
4	C	-0.079
5	C	-0.079
6	H	0.144
7	H	0.141
8	H	0.141

<r²>	75.986
(<r²>)^1/2	8.717

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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