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	hartrees
Energy at 0K	-225.612061
Energy at 298.15K	-225.616488
HF Energy	-225.612061
Nuclear repulsion energy	153.087286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3121	2.43
2	A₁	3216	3109	13.30
3	A₁	1439	1391	19.73
4	A₁	1312	1269	51.41
5	A₁	1163	1125	28.88
6	A₁	980	948	1.95
7	A₁	919	889	3.08
8	A₂	886	856	0.00
9	A₂	566	547	0.00
10	B₁	873	844	0.13
11	B₁	758	733	24.90
12	B₁	514	497	29.59
13	B₂	3202	3096	1.13
14	B₂	1525	1475	20.67
15	B₂	1287	1244	0.01
16	B₂	1187	1148	7.17
17	B₂	1013	979	75.58
18	B₂	775	749	1.59

Atom	y (Å)	z (Å)
C1	0.000	1.096
N2	1.165	0.371
N3	-1.165	0.371
C4	0.738	-0.874
C5	-0.738	-0.874
H6	0.000	2.177
H7	1.406	-1.726
H8	-1.406	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3722	1.3722	2.1034	2.1034	1.0817	3.1524	3.1524
N2	1.3722		2.3304	1.3165	2.2738	2.1497	2.1105	3.3176
N3	1.3722	2.3304		2.2738	1.3165	2.1497	3.3176	2.1105
C4	2.1034	1.3165	2.2738		1.4750	3.1394	1.0826	2.3064
C5	2.1034	2.2738	1.3165	1.4750		3.1394	2.3064	1.0826
H6	1.0817	2.1497	2.1497	3.1394	3.1394		4.1487	4.1487
H7	3.1524	2.1105	3.3176	1.0826	2.3064	4.1487		2.8117
H8	3.1524	3.3176	2.1105	2.3064	1.0826	4.1487	2.8117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.929	C1	N3	C5	102.929
N2	C1	N3	116.228	N2	C1	H6	121.886
N2	C4	C5	108.957	N2	C4	H7	122.918
N3	C1	H6	121.886	N3	C5	C4	108.957
N3	C5	H8	122.918	C4	C5	H8	128.124
C5	C4	H7	128.124

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

using model chemistry: B3LYP/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	0.156
2	N	-0.277
3	N	-0.277
4	C	0.011
5	C	0.011
6	H	0.129
7	H	0.123
8	H	0.123

	x	y	z	Total
	0.000	0.000	-1.632	1.632
CHELPG
AIM
ESP

<r²>	76.397
(<r²>)^1/2	8.741

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

using model chemistry: B3LYP/6-311G**

States and conformations

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