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	hartrees
Energy at 0K	-225.458901
Energy at 298.15K	-225.463360
HF Energy	-225.179461
Nuclear repulsion energy	153.367869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3131	0.76
2	A₁	3246	3120	9.19
3	A₁	1438	1382	13.53
4	A₁	1321	1270	53.03
5	A₁	1171	1126	27.42
6	A₁	1001	962	1.89
7	A₁	916	881	2.03
8	A₂	904	869	0.00
9	A₂	567	545	0.00
10	B₁	893	858	0.16
11	B₁	779	748	23.35
12	B₁	520	500	30.06
13	B₂	3234	3108	0.14
14	B₂	1533	1473	22.14
15	B₂	1300	1249	0.01
16	B₂	1199	1152	6.32
17	B₂	1011	971	70.75
18	B₂	768	738	1.59

Atom	y (Å)	z (Å)
C1	0.000	1.095
N2	1.163	0.371
N3	-1.163	0.371
C4	0.733	-0.874
C5	-0.733	-0.874
H6	0.000	2.173
H7	1.398	-1.724
H8	-1.398	-1.724

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3698	1.3698	2.1015	2.1015	1.0780	3.1464	3.1464
N2	1.3698		2.3254	1.3174	2.2680	2.1448	2.1077	3.3081
N3	1.3698	2.3254		2.2680	1.3174	2.1448	3.3081	2.1077
C4	2.1015	1.3174	2.2680		1.4657	3.1344	1.0787	2.2937
C5	2.1015	2.2680	1.3174	1.4657		3.1344	2.2937	1.0787
H6	1.0780	2.1448	2.1448	3.1344	3.1344		4.1400	4.1400
H7	3.1464	2.1077	3.3081	1.0787	2.2937	4.1400		2.7956
H8	3.1464	3.3081	2.1077	2.2937	1.0787	4.1400	2.7956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.875	C1	N3	C5	102.875
N2	C1	N3	116.162	N2	C1	H6	121.919
N2	C4	C5	109.044	N2	C4	H7	122.897
N3	C1	H6	121.919	N3	C5	C4	109.044
N3	C5	H8	122.897	C4	C5	H8	128.058
C5	C4	H7	128.058

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

using model chemistry: B2PLYP/aug-cc-pVTZ

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	-0.323
2	N	-0.369
3	N	-0.369
4	C	-0.296
5	C	-0.296
6	H	0.563
7	H	0.545
8	H	0.545

<r²>	76.463
(<r²>)^1/2	8.744

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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