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	hartrees
Energy at 0K	-224.210258
Energy at 298.15K	-224.214912
HF Energy	-224.210258
Nuclear repulsion energy	154.359105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3457	2959	5.37
2	A₁	3434	2939	10.67
3	A₁	1595	1365	28.46
4	A₁	1404	1202	76.51
5	A₁	1235	1057	22.88
6	A₁	1049	897	0.17
7	A₁	990	848	3.08
8	A₂	927	794	0.00
9	A₂	598	512	0.00
10	B₁	911	779	0.15
11	B₁	833	713	28.84
12	B₁	607	519	38.84
13	B₂	3421	2928	1.16
14	B₂	1647	1410	27.47
15	B₂	1409	1206	0.00
16	B₂	1243	1064	17.67
17	B₂	1134	971	44.00
18	B₂	902	772	4.36

Atom	y (Å)	z (Å)
C1	0.000	1.092
N2	1.148	0.367
N3	-1.148	0.367
C4	0.739	-0.869
C5	-0.739	-0.869
H6	0.000	2.162
H7	1.401	-1.713
H8	-1.401	-1.713

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3576	1.3576	2.0954	2.0954	1.0701	3.1348	3.1348
N2	1.3576		2.2964	1.3025	2.2562	2.1303	2.0956	3.2899
N3	1.3576	2.2964		2.2562	1.3025	2.1303	3.2899	2.0956
C4	2.0954	1.3025	2.2562		1.4779	3.1197	1.0722	2.2998
C5	2.0954	2.2562	1.3025	1.4779		3.1197	2.2998	1.0722
H6	1.0701	2.1303	2.1303	3.1197	3.1197		4.1200	4.1200
H7	3.1348	2.0956	3.2899	1.0722	2.2998	4.1200		2.8010
H8	3.1348	3.2899	2.0956	2.2998	1.0722	4.1200	2.8010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.929	C1	N3	C5	103.929
N2	C1	N3	115.514	N2	C1	H6	122.243
N2	C4	C5	108.314	N2	C4	H7	123.587
N3	C1	H6	122.243	N3	C5	C4	108.314
N3	C5	H8	123.587	C4	C5	H8	128.099
C5	C4	H7	128.099

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

using model chemistry: ROHF/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	0.012
2	N	-0.320
3	N	-0.320
4	C	-0.053
5	C	-0.053
6	H	0.235
7	H	0.250
8	H	0.250

<r²>	75.849
(<r²>)^1/2	8.709

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

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

States and conformations

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