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	hartrees
Energy at 0K	-224.349725
Energy at 298.15K	-224.354017
HF Energy	-224.349725
Nuclear repulsion energy	153.674385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3150	3098	0.58
2	A₁	3142	3091	11.56
3	A₁	1446	1423	30.60
4	A₁	1290	1269	46.97
5	A₁	1185	1166	21.79
6	A₁	978	962	1.41
7	A₁	901	887	4.98
8	A₂	849	835	0.00
9	A₂	546	537	0.00
10	B₁	852	838	0.02
11	B₁	680	669	37.08
12	B₁	433	426	19.86
13	B₂	3129	3078	0.28
14	B₂	1508	1484	19.12
15	B₂	1248	1228	0.35
16	B₂	1171	1152	0.68
17	B₂	1027	1010	99.19
18	B₂	814	801	0.17

Atom	y (Å)	z (Å)
C1	0.000	1.087
N2	1.159	0.371
N3	-1.159	0.371
C4	0.732	-0.870
C5	-0.732	-0.870
H6	0.000	2.181
H7	1.413	-1.726
H8	-1.413	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3627	1.3627	2.0902	2.0902	1.0935	3.1486	3.1486
N2	1.3627		2.3184	1.3128	2.2624	2.1493	2.1127	3.3190
N3	1.3627	2.3184		2.2624	1.3128	2.1493	3.3190	2.1127
C4	2.0902	1.3128	2.2624		1.4644	3.1379	1.0937	2.3097
C5	2.0902	2.2624	1.3128	1.4644		3.1379	2.3097	1.0937
H6	1.0935	2.1493	2.1493	3.1379	3.1379		4.1550	4.1550
H7	3.1486	2.1127	3.3190	1.0937	2.3097	4.1550		2.8261
H8	3.1486	3.3190	2.1127	2.3097	1.0937	4.1550	2.8261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.733	C1	N3	C5	102.733
N2	C1	N3	116.570	N2	C1	H6	121.715
N2	C4	C5	108.982	N2	C4	H7	122.520
N3	C1	H6	121.715	N3	C5	C4	108.982
N3	C5	H8	122.520	C4	C5	H8	128.498
C5	C4	H7	128.498

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

using model chemistry: LSDA/6-311G*

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	0.001
2	N	-0.244
3	N	-0.244
4	C	-0.127
5	C	-0.127
6	H	0.252
7	H	0.244
8	H	0.244

<r²>	75.964
(<r²>)^1/2	8.716

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

using model chemistry: LSDA/6-311G*

States and conformations

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