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	hartrees
Energy at 0K	-225.587553
Energy at 298.15K	-225.591992
HF Energy	-225.587553
Nuclear repulsion energy	152.614280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3142	1.29
2	A₁	3226	3130	10.36
3	A₁	1439	1397	19.33
4	A₁	1307	1269	50.91
5	A₁	1167	1133	24.55
6	A₁	984	955	1.43
7	A₁	914	887	2.36
8	A₂	882	856	0.00
9	A₂	560	543	0.00
10	B₁	882	856	0.08
11	B₁	759	737	24.53
12	B₁	517	502	29.36
13	B₂	3212	3117	0.34
14	B₂	1517	1472	23.01
15	B₂	1283	1245	0.00
16	B₂	1182	1147	5.43
17	B₂	1019	988	73.25
18	B₂	788	765	0.54

Atom	y (Å)	z (Å)
C1	0.000	1.100
N2	1.167	0.373
N3	-1.167	0.373
C4	0.739	-0.878
C5	-0.739	-0.878
H6	0.000	2.188
H7	1.410	-1.735
H8	-1.410	-1.735

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3751	1.3751	2.1112	2.1112	1.0876	3.1664	3.1664
N2	1.3751		2.3341	1.3218	2.2793	2.1578	2.1216	3.3294
N3	1.3751	2.3341		2.2793	1.3218	2.1578	3.3294	2.1216
C4	2.1112	1.3218	2.2793		1.4773	3.1531	1.0890	2.3137
C5	2.1112	2.2793	1.3218	1.4773		3.1531	2.3137	1.0890
H6	1.0876	2.1578	2.1578	3.1531	3.1531		4.1684	4.1684
H7	3.1664	2.1216	3.3294	1.0890	2.3137	4.1684		2.8207
H8	3.1664	3.3294	2.1216	2.3137	1.0890	4.1684	2.8207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.020	C1	N3	C5	103.020
N2	C1	N3	116.137	N2	C1	H6	121.931
N2	C4	C5	108.911	N2	C4	H7	123.007
N3	C1	H6	121.931	N3	C5	C4	108.911
N3	C5	H8	123.007	C4	C5	H8	128.081
C5	C4	H7	128.081

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

using model chemistry: B3LYPultrafine/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	0.549
2	N	-0.301
3	N	-0.301
4	C	0.563
5	C	0.563
6	H	-0.273
7	H	-0.401
8	H	-0.401

<r²>	77.073
(<r²>)^1/2	8.779

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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