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	hartrees
Energy at 0K	-225.586093
Energy at 298.15K	-225.590485
HF Energy	-225.586093
Nuclear repulsion energy	152.608015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3136	2.63
2	A₁	3245	3123	13.23
3	A₁	1447	1393	18.21
4	A₁	1315	1265	57.12
5	A₁	1158	1115	26.41
6	A₁	990	953	2.33
7	A₁	903	870	2.13
8	A₂	870	837	0.00
9	A₂	551	530	0.00
10	B₁	866	834	0.02
11	B₁	754	726	28.69
12	B₁	503	484	28.72
13	B₂	3231	3110	1.32
14	B₂	1529	1472	25.96
15	B₂	1297	1249	0.03
16	B₂	1191	1147	7.80
17	B₂	1016	978	68.38
18	B₂	786	757	0.27

Atom	y (Å)	z (Å)
C1	0.000	1.097
N2	1.171	0.373
N3	-1.171	0.373
C4	0.737	-0.877
C5	-0.737	-0.877
H6	0.000	2.180
H7	1.407	-1.730
H8	-1.407	-1.730

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3765	1.3765	2.1073	2.1073	1.0828	3.1574	3.1574
N2	1.3765		2.3421	1.3237	2.2818	2.1526	2.1165	3.3269
N3	1.3765	2.3421		2.2818	1.3237	2.1526	3.3269	2.1165
C4	2.1073	1.3237	2.2818		1.4748	3.1445	1.0839	2.3074
C5	2.1073	2.2818	1.3237	1.4748		3.1445	2.3074	1.0839
H6	1.0828	2.1526	2.1526	3.1445	3.1445		4.1549	4.1549
H7	3.1574	2.1165	3.3269	1.0839	2.3074	4.1549		2.8132
H8	3.1574	3.3269	2.1165	2.3074	1.0839	4.1549	2.8132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.581	C1	N3	C5	102.581
N2	C1	N3	116.592	N2	C1	H6	121.704
N2	C4	C5	109.122	N2	C4	H7	122.753
N3	C1	H6	121.704	N3	C5	C4	109.122
N3	C5	H8	122.753	C4	C5	H8	128.124
C5	C4	H7	128.124

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

using model chemistry: TPSSh/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	-0.009
2	N	-0.217
3	N	-0.217
4	C	-0.036
5	C	-0.036
6	H	0.171
7	H	0.172
8	H	0.172

<r²>	76.956
(<r²>)^1/2	8.772

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

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

States and conformations

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