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	hartrees
Energy at 0K	-225.391947
Energy at 298.15K	-225.396386
HF Energy	-225.151314
Nuclear repulsion energy	153.047642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3258	2.12
2	A₁	3246	3246	11.76
3	A₁	1446	1446	14.96
4	A₁	1323	1323	51.24
5	A₁	1168	1168	30.20
6	A₁	999	999	2.49
7	A₁	919	919	3.21
8	A₂	889	889	0.00
9	A₂	568	568	0.00
10	B₁	876	876	0.27
11	B₁	774	774	24.07
12	B₁	517	517	31.23
13	B₂	3233	3233	0.76
14	B₂	1541	1541	19.07
15	B₂	1297	1297	0.03
16	B₂	1201	1201	7.53
17	B₂	1010	1010	70.23
18	B₂	760	760	1.70

Atom	y (Å)	z (Å)
C1	0.000	1.095
N2	1.167	0.371
N3	-1.167	0.371
C4	0.735	-0.874
C5	-0.735	-0.874
H6	0.000	2.175
H7	1.403	-1.726
H8	-1.403	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3733	1.3733	2.1019	2.1019	1.0807	3.1500	3.1500
N2	1.3733		2.3349	1.3186	2.2745	2.1487	2.1103	3.3173
N3	1.3733	2.3349		2.2745	1.3186	2.1487	3.3173	2.1103
C4	2.1019	1.3186	2.2745		1.4709	3.1372	1.0817	2.3015
C5	2.1019	2.2745	1.3186	1.4709		3.1372	2.3015	1.0817
H6	1.0807	2.1487	2.1487	3.1372	3.1372		4.1456	4.1456
H7	3.1500	2.1103	3.3173	1.0817	2.3015	4.1456		2.8057
H8	3.1500	3.3173	2.1103	2.3015	1.0817	4.1456	2.8057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.654	C1	N3	C5	102.654
N2	C1	N3	116.447	N2	C1	H6	121.776
N2	C4	C5	109.122	N2	C4	H7	122.781
N3	C1	H6	121.776	N3	C5	C4	109.122
N3	C5	H8	122.781	C4	C5	H8	128.096
C5	C4	H7	128.096

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

using model chemistry: B2PLYP/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	0.162
2	N	-0.279
3	N	-0.279
4	C	0.009
5	C	0.009
6	H	0.130
7	H	0.124
8	H	0.124

	x	y	z	Total
	0.000	0.000	-1.620	1.620
CHELPG
AIM
ESP

<r²>	76.481
(<r²>)^1/2	8.745

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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