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	hartrees
Energy at 0K	-225.533892
Energy at 298.15K	-225.538334
HF Energy	-225.533892
Nuclear repulsion energy	154.088779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3261	3120	1.09
2	A₁	3252	3111	11.62
3	A₁	1473	1410	25.06
4	A₁	1332	1274	55.67
5	A₁	1190	1139	27.71
6	A₁	1002	959	1.75
7	A₁	925	885	2.95
8	A₂	869	832	0.00
9	A₂	560	536	0.00
10	B₁	873	835	0.00
11	B₁	761	728	25.45
12	B₁	508	486	27.85
13	B₂	3238	3099	0.35
14	B₂	1554	1487	23.13
15	B₂	1305	1249	0.01
16	B₂	1205	1153	6.49
17	B₂	1032	988	77.78
18	B₂	798	763	1.02

Atom	y (Å)	z (Å)
C1	0.000	1.087
N2	1.157	0.369
N3	-1.157	0.369
C4	0.732	-0.868
C5	-0.732	-0.868
H6	0.000	2.166
H7	1.398	-1.718
H8	-1.398	-1.718

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3619	1.3619	2.0881	2.0881	1.0790	3.1344	3.1344
N2	1.3619		2.3144	1.3085	2.2585	2.1374	2.1011	3.2995
N3	1.3619	2.3144		2.2585	1.3085	2.1374	3.2995	2.1011
C4	2.0881	1.3085	2.2585		1.4642	3.1216	1.0797	2.2935
C5	2.0881	2.2585	1.3085	1.4642		3.1216	2.2935	1.0797
H6	1.0790	2.1374	2.1374	3.1216	3.1216		4.1283	4.1283
H7	3.1344	2.1011	3.2995	1.0797	2.2935	4.1283		2.7964
H8	3.1344	3.2995	2.1011	2.2935	1.0797	4.1283	2.7964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.861	C1	N3	C5	102.861
N2	C1	N3	116.363	N2	C1	H6	121.818
N2	C4	C5	108.958	N2	C4	H7	122.951
N3	C1	H6	121.818	N3	C5	C4	108.958
N3	C5	H8	122.951	C4	C5	H8	128.091
C5	C4	H7	128.091

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

using model chemistry: B1B95/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	-0.059
2	N	-0.105
3	N	-0.105
4	C	-0.073
5	C	-0.073
6	H	0.141
7	H	0.138
8	H	0.138

<r²>	75.676
(<r²>)^1/2	8.699

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

using model chemistry: B1B95/TZVP

States and conformations

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