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	hartrees
Energy at 0K	-225.478654
Energy at 298.15K	-225.483096
HF Energy	-225.478654
Nuclear repulsion energy	153.651298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3277	3135	1.17
2	A₁	3268	3127	11.25
3	A₁	1488	1423	26.79
4	A₁	1334	1276	57.33
5	A₁	1196	1144	24.05
6	A₁	1009	965	1.77
7	A₁	918	878	3.04
8	A₂	884	846	0.00
9	A₂	557	533	0.00
10	B₁	889	850	0.02
11	B₁	764	730	27.30
12	B₁	508	486	29.96
13	B₂	3255	3113	0.37
14	B₂	1561	1493	27.11
15	B₂	1304	1248	0.01
16	B₂	1205	1153	5.04
17	B₂	1047	1001	77.06
18	B₂	809	774	0.11

Atom	y (Å)	z (Å)
C1	0.000	1.089
N2	1.161	0.371
N3	-1.161	0.371
C4	0.733	-0.871
C5	-0.733	-0.871
H6	0.000	2.170
H7	1.400	-1.723
H8	-1.400	-1.723

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3652	1.3652	2.0924	2.0924	1.0815	3.1413	3.1413
N2	1.3652		2.3229	1.3141	2.2655	2.1414	2.1080	3.3088
N3	1.3652	2.3229		2.2655	1.3141	2.1414	3.3088	2.1080
C4	2.0924	1.3141	2.2655		1.4661	3.1284	1.0822	2.2970
C5	2.0924	2.2655	1.3141	1.4661		3.1284	2.2970	1.0822
H6	1.0815	2.1414	2.1414	3.1284	3.1284		4.1376	4.1376
H7	3.1413	2.1080	3.3088	1.0822	2.2970	4.1376		2.8000
H8	3.1413	3.3088	2.1080	2.2970	1.0822	4.1376	2.8000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.683	C1	N3	C5	102.683
N2	C1	N3	116.584	N2	C1	H6	121.708
N2	C4	C5	109.025	N2	C4	H7	122.929
N3	C1	H6	121.708	N3	C5	C4	109.025
N3	C5	H8	122.929	C4	C5	H8	128.046
C5	C4	H7	128.046

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

using model chemistry: B1B95/6-31+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	0.021
2	N	-0.244
3	N	-0.244
4	C	-0.021
5	C	-0.021
6	H	0.168
7	H	0.170
8	H	0.170

<r²>	76.121
(<r²>)^1/2	8.725

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

using model chemistry: B1B95/6-31+G**

States and conformations

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