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	hartrees
Energy at 0K	-225.498011
Energy at 298.15K	-225.502321
HF Energy	-225.498011
Nuclear repulsion energy	150.372180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3311	3182	1.11
2	A₁	3292	3165	8.33
3	A₁	1383	1329	12.07
4	A₁	1293	1243	56.19
5	A₁	1123	1080	32.18
6	A₁	964	927	3.89
7	A₁	888	854	1.74
8	A₂	874	840	0.00
9	A₂	561	539	0.00
10	B₁	838	806	0.05
11	B₁	756	727	58.88
12	B₁	498	479	30.97
13	B₂	3274	3147	0.16
14	B₂	1464	1407	4.72
15	B₂	1278	1229	0.04
16	B₂	1172	1126	12.19
17	B₂	961	924	59.95
18	B₂	704	676	9.68

Atom	y (Å)	z (Å)
C1	0.000	1.130
N2	1.182	0.375
N3	-1.182	0.375
C4	0.749	-0.896
C5	-0.749	-0.896
H6	0.000	2.211
H7	1.421	-1.744
H8	-1.421	-1.744

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.4024	1.4024	2.1603	2.1603	1.0809	3.2066	3.2066
N2	1.4024		2.3632	1.3425	2.3115	2.1835	2.1328	3.3561
N3	1.4024	2.3632		2.3115	1.3425	2.1835	3.3561	2.1328
C4	2.1603	1.3425	2.3115		1.4984	3.1961	1.0820	2.3298
C5	2.1603	2.3115	1.3425	1.4984		3.1961	2.3298	1.0820
H6	1.0809	2.1835	2.1835	3.1961	3.1961		4.2029	4.2029
H7	3.2066	2.1328	3.3561	1.0820	2.3298	4.2029		2.8413
H8	3.2066	3.3561	2.1328	2.3298	1.0820	4.2029	2.8413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.799	C1	N3	C5	103.799
N2	C1	N3	114.824	N2	C1	H6	122.588
N2	C4	C5	108.790	N2	C4	H7	122.854
N3	C1	H6	122.588	N3	C5	C4	108.790
N3	C5	H8	122.854	C4	C5	H8	128.357
C5	C4	H7	128.357

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

using model chemistry: B3LYP/SDD

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	-0.158
2	N	-0.097
3	N	-0.097
4	C	-0.220
5	C	-0.220
6	H	0.263
7	H	0.264
8	H	0.264

<r²>	78.834
(<r²>)^1/2	8.879

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

using model chemistry: B3LYP/SDD

States and conformations

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