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	hartrees
Energy at 0K	-225.334256
Energy at 298.15K	-225.338692
HF Energy	-225.104439
Nuclear repulsion energy	152.932129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3289	3289	2.19
2	A₁	3280	3280	12.48
3	A₁	1467	1467	14.96
4	A₁	1336	1336	52.24
5	A₁	1174	1174	29.73
6	A₁	1016	1016	3.91
7	A₁	921	921	3.04
8	A₂	884	884	0.00
9	A₂	569	569	0.00
10	B₁	875	875	0.66
11	B₁	775	775	17.65
12	B₁	520	520	30.77
13	B₂	3267	3267	1.60
14	B₂	1560	1560	16.21
15	B₂	1317	1317	0.00
16	B₂	1213	1213	6.48
17	B₂	1016	1016	68.88
18	B₂	770	770	0.70

Atom	y (Å)	z (Å)
C1	0.000	1.095
N2	1.170	0.373
N3	-1.170	0.373
C4	0.734	-0.875
C5	-0.734	-0.875
H6	0.000	2.175
H7	1.399	-1.728
H8	-1.399	-1.728

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3745	1.3745	2.1022	2.1022	1.0808	3.1504	3.1504
N2	1.3745		2.3391	1.3214	2.2762	2.1490	2.1132	3.3181
N3	1.3745	2.3391		2.2762	1.3214	2.1490	3.3181	2.1132
C4	2.1022	1.3214	2.2762		1.4685	3.1377	1.0814	2.2973
C5	2.1022	2.2762	1.3214	1.4685		3.1377	2.2973	1.0814
H6	1.0808	2.1490	2.1490	3.1377	3.1377		4.1467	4.1467
H7	3.1504	2.1132	3.3181	1.0814	2.2973	4.1467		2.7978
H8	3.1504	3.3181	2.1132	2.2973	1.0814	4.1467	2.7978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.458	C1	N3	C5	102.458
N2	C1	N3	116.615	N2	C1	H6	121.692
N2	C4	C5	109.235	N2	C4	H7	122.840
N3	C1	H6	121.692	N3	C5	C4	109.235
N3	C5	H8	122.840	C4	C5	H8	127.925
C5	C4	H7	127.925

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

using model chemistry: B2PLYP/6-31G**

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	0.250
2	N	-0.409
3	N	-0.409
4	C	0.076
5	C	0.076
6	H	0.143
7	H	0.135
8	H	0.135

	x	y	z	Total
	0.000	0.000	-1.640	1.640
CHELPG
AIM
ESP

<r²>	76.357
(<r²>)^1/2	8.738

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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