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	hartrees
Energy at 0K	-225.321042
Energy at 298.15K	-225.325356
HF Energy	-225.321042
Nuclear repulsion energy	151.725503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3163	3144	1.46
2	A₁	3154	3134	12.76
3	A₁	1401	1393	18.70
4	A₁	1268	1261	42.78
5	A₁	1139	1132	22.78
6	A₁	962	956	1.35
7	A₁	880	874	2.38
8	A₂	847	841	0.00
9	A₂	537	534	0.00
10	B₁	848	843	0.02
11	B₁	711	707	26.89
12	B₁	474	471	24.32
13	B₂	3139	3120	0.86
14	B₂	1470	1461	20.16
15	B₂	1238	1231	0.00
16	B₂	1151	1144	2.89
17	B₂	991	985	73.79
18	B₂	777	772	0.41

Atom	y (Å)	z (Å)
C1	0.000	1.102
N2	1.178	0.376
N3	-1.178	0.376
C4	0.740	-0.882
C5	-0.740	-0.882
H6	0.000	2.198
H7	1.418	-1.745
H8	-1.418	-1.745

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3834	1.3834	2.1171	2.1171	1.0962	3.1802	3.1802
N2	1.3834		2.3552	1.3312	2.2935	2.1696	2.1341	3.3519
N3	1.3834	2.3552		2.2935	1.3312	2.1696	3.3519	2.1341
C4	2.1171	1.3312	2.2935		1.4810	3.1673	1.0974	2.3250
C5	2.1171	2.2935	1.3312	1.4810		3.1673	2.3250	1.0974
H6	1.0962	2.1696	2.1696	3.1673	3.1673		4.1900	4.1900
H7	3.1802	2.1341	3.3519	1.0974	2.3250	4.1900		2.8368
H8	3.1802	3.3519	2.1341	2.3250	1.0974	4.1900	2.8368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.485	C1	N3	C5	102.485
N2	C1	N3	116.693	N2	C1	H6	121.653
N2	C4	C5	109.168	N2	C4	H7	122.682
N3	C1	H6	121.653	N3	C5	C4	109.168
N3	C5	H8	122.682	C4	C5	H8	128.150
C5	C4	H7	128.150

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.534
2	N	-0.359
3	N	-0.359
4	C	0.528
5	C	0.528
6	H	-0.198
7	H	-0.337
8	H	-0.337

<r²>	77.747
(<r²>)^1/2	8.817

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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