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	hartrees
Energy at 0K	-225.542641
Energy at 298.15K	-225.546920
HF Energy	-225.542641
Nuclear repulsion energy	151.660235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3135	3.64
2	A₁	3133	3121	16.56
3	A₁	1367	1361	13.73
4	A₁	1266	1262	43.32
5	A₁	1112	1107	27.83
6	A₁	937	933	2.12
7	A₁	883	880	2.11
8	A₂	847	843	0.00
9	A₂	545	543	0.00
10	B₁	835	832	0.07
11	B₁	711	708	27.27
12	B₁	475	473	23.92
13	B₂	3119	3107	2.67
14	B₂	1458	1452	17.16
15	B₂	1245	1241	0.04
16	B₂	1151	1147	5.61
17	B₂	964	960	73.20
18	B₂	734	731	4.87

Atom	y (Å)	z (Å)
C1	0.000	1.104
N2	1.179	0.374
N3	-1.179	0.374
C4	0.743	-0.882
C5	-0.743	-0.882
H6	0.000	2.193
H7	1.416	-1.738
H8	-1.416	-1.738

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3870	1.3870	2.1206	2.1206	1.0882	3.1758	3.1758
N2	1.3870		2.3586	1.3296	2.2964	2.1673	2.1256	3.3465
N3	1.3870	2.3586		2.2964	1.3296	2.1673	3.3465	2.1256
C4	2.1206	1.3296	2.2964		1.4862	3.1629	1.0892	2.3230
C5	2.1206	2.2964	1.3296	1.4862		3.1629	2.3230	1.0892
H6	1.0882	2.1673	2.1673	3.1629	3.1629		4.1780	4.1780
H7	3.1758	2.1256	3.3465	1.0892	2.3230	4.1780		2.8325
H8	3.1758	3.3465	2.1256	2.3230	1.0892	4.1780	2.8325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.611	C1	N3	C5	102.611
N2	C1	N3	116.475	N2	C1	H6	121.762
N2	C4	C5	109.151	N2	C4	H7	122.677
N3	C1	H6	121.762	N3	C5	C4	109.151
N3	C5	H8	122.677	C4	C5	H8	128.172
C5	C4	H7	128.172

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

using model chemistry: BLYP/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	0.133
2	N	-0.246
3	N	-0.246
4	C	0.005
5	C	0.005
6	H	0.122
7	H	0.114
8	H	0.114

	x	y	z	Total
	0.000	0.000	-1.543	1.543
CHELPG
AIM
ESP

<r²>	77.583
(<r²>)^1/2	8.808

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

using model chemistry: BLYP/6-311G**

States and conformations

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