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	hartrees
Energy at 0K	-225.556934
Energy at 298.15K	-225.561339
HF Energy	-225.556934
Nuclear repulsion energy	152.836465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3129	4.43
2	A₁	3247	3118	15.10
3	A₁	1458	1400	20.28
4	A₁	1324	1272	52.11
5	A₁	1168	1122	28.63
6	A₁	995	955	3.00
7	A₁	919	882	2.92
8	A₂	876	841	0.00
9	A₂	565	543	0.00
10	B₁	867	832	0.49
11	B₁	755	725	17.62
12	B₁	515	495	27.93
13	B₂	3233	3105	2.58
14	B₂	1543	1482	18.11
15	B₂	1305	1253	0.01
16	B₂	1198	1151	5.46
17	B₂	1021	980	73.84
18	B₂	788	757	0.43

Atom	y (Å)	z (Å)
C1	0.000	1.095
N2	1.169	0.372
N3	-1.169	0.372
C4	0.737	-0.875
C5	-0.737	-0.875
H6	0.000	2.179
H7	1.406	-1.730
H8	-1.406	-1.730

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3742	1.3742	2.1034	2.1034	1.0841	3.1549	3.1549
N2	1.3742		2.3380	1.3203	2.2782	2.1517	2.1153	3.3238
N3	1.3742	2.3380		2.2782	1.3203	2.1517	3.3238	2.1153
C4	2.1034	1.3203	2.2782		1.4745	3.1419	1.0848	2.3070
C5	2.1034	2.2782	1.3203	1.4745		3.1419	2.3070	1.0848
H6	1.0841	2.1517	2.1517	3.1419	3.1419		4.1536	4.1536
H7	3.1549	2.1153	3.3238	1.0848	2.3070	4.1536		2.8114
H8	3.1549	3.3238	2.1153	2.3070	1.0848	4.1536	2.8114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.624	C1	N3	C5	102.624
N2	C1	N3	116.574	N2	C1	H6	121.713
N2	C4	C5	109.089	N2	C4	H7	122.871
N3	C1	H6	121.713	N3	C5	C4	109.089
N3	C5	H8	122.871	C4	C5	H8	128.040
C5	C4	H7	128.040

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

using model chemistry: B3LYP/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	0.198
2	N	-0.389
3	N	-0.389
4	C	0.038
5	C	0.038
6	H	0.174
7	H	0.166
8	H	0.166

	x	y	z	Total
	0.000	0.000	-1.636	1.636
CHELPG
AIM
ESP

<r²>	76.356
(<r²>)^1/2	8.738

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

using model chemistry: B3LYP/6-31G*

States and conformations

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