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	hartrees
Energy at 0K	-225.343958
Energy at 298.15K	-225.348402
HF Energy	-225.115903
Nuclear repulsion energy	152.492937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3125	1.81
2	A₁	3254	3116	11.05
3	A₁	1459	1397	15.90
4	A₁	1317	1261	46.35
5	A₁	1171	1121	29.82
6	A₁	1001	959	2.70
7	A₁	915	877	3.63
8	A₂	893	855	0.00
9	A₂	570	546	0.00
10	B₁	880	842	0.41
11	B₁	773	740	19.07
12	B₁	518	497	27.79
13	B₂	3240	3103	0.90
14	B₂	1545	1479	18.23
15	B₂	1288	1234	0.00
16	B₂	1194	1143	5.22
17	B₂	1011	968	70.85
18	B₂	769	737	0.73

Atom	y (Å)	z (Å)
C1	0.000	1.096
N2	1.173	0.373
N3	-1.173	0.373
C4	0.737	-0.876
C5	-0.737	-0.876
H6	0.000	2.186
H7	1.409	-1.735
H8	-1.409	-1.735

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3775	1.3775	2.1055	2.1055	1.0899	3.1625	3.1625
N2	1.3775		2.3458	1.3238	2.2825	2.1587	2.1221	3.3337
N3	1.3775	2.3458		2.2825	1.3238	2.1587	3.3337	2.1221
C4	2.1055	1.3238	2.2825		1.4739	3.1496	1.0906	2.3114
C5	2.1055	2.2825	1.3238	1.4739		3.1496	2.3114	1.0906
H6	1.0899	2.1587	2.1587	3.1496	3.1496		4.1667	4.1667
H7	3.1625	2.1221	3.3337	1.0906	2.3114	4.1667		2.8179
H8	3.1625	3.3337	2.1221	2.3114	1.0906	4.1667	2.8179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.400	C1	N3	C5	102.400
N2	C1	N3	116.744	N2	C1	H6	121.628
N2	C4	C5	109.228	N2	C4	H7	122.735
N3	C1	H6	121.628	N3	C5	C4	109.228
N3	C5	H8	122.735	C4	C5	H8	128.037
C5	C4	H7	128.037

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

using model chemistry: B2PLYP/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	0.193
2	N	-0.210
3	N	-0.210
4	C	0.068
5	C	0.068
6	H	0.039
7	H	0.027
8	H	0.027

	x	y	z	Total
	0.000	0.000	-1.529	1.529
CHELPG
AIM
ESP

<r²>	76.780
(<r²>)^1/2	8.762

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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