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	hartrees
Energy at 0K	-225.346569
Energy at 298.15K	-225.350993
HF Energy	-225.113522
Nuclear repulsion energy	152.814792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3296	3139	1.49
2	A₁	3281	3125	8.56
3	A₁	1456	1387	15.41
4	A₁	1331	1268	58.78
5	A₁	1173	1118	27.02
6	A₁	1011	963	2.60
7	A₁	919	875	2.09
8	A₂	868	827	0.00
9	A₂	559	532	0.00
10	B₁	875	833	0.12
11	B₁	771	734	27.48
12	B₁	516	491	31.92
13	B₂	3268	3113	0.20
14	B₂	1548	1474	24.40
15	B₂	1311	1249	0.01
16	B₂	1209	1152	7.97
17	B₂	1017	969	68.31
18	B₂	774	737	1.28

Atom	y (Å)	z (Å)
C1	0.000	1.098
N2	1.168	0.373
N3	-1.168	0.373
C4	0.735	-0.877
C5	-0.735	-0.877
H6	0.000	2.178
H7	1.401	-1.729
H8	-1.401	-1.729

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3750	1.3750	2.1078	2.1078	1.0802	3.1553	3.1553
N2	1.3750		2.3362	1.3231	2.2768	2.1505	2.1145	3.3195
N3	1.3750	2.3362		2.2768	1.3231	2.1505	3.3195	2.1145
C4	2.1078	1.3231	2.2768		1.4696	3.1429	1.0813	2.2997
C5	2.1078	2.2768	1.3231	1.4696		3.1429	2.2997	1.0813
H6	1.0802	2.1505	2.1505	3.1429	3.1429		4.1509	4.1509
H7	3.1553	2.1145	3.3195	1.0813	2.2997	4.1509		2.8030
H8	3.1553	3.3195	2.1145	2.2997	1.0813	4.1509	2.8030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.726	C1	N3	C5	102.726
N2	C1	N3	116.318	N2	C1	H6	121.841
N2	C4	C5	109.115	N2	C4	H7	122.820
N3	C1	H6	121.841	N3	C5	C4	109.115
N3	C5	H8	122.820	C4	C5	H8	128.065
C5	C4	H7	128.065

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

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

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	0.070
2	N	-0.277
3	N	-0.277
4	C	-0.001
5	C	-0.001
6	H	0.161
7	H	0.163
8	H	0.163

<r²>	77.030
(<r²>)^1/2	8.777

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

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

States and conformations

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