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	hartrees
Energy at 0K	-224.269028
Energy at 298.15K	-224.273667
HF Energy	-224.269028
Nuclear repulsion energy	154.603803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3408	3408	4.36
2	A₁	3388	3388	9.87
3	A₁	1576	1576	23.91
4	A₁	1391	1391	75.78
5	A₁	1224	1224	25.52
6	A₁	1034	1034	0.04
7	A₁	991	991	2.90
8	A₂	904	904	0.00
9	A₂	596	596	0.00
10	B₁	888	888	0.05
11	B₁	825	825	26.03
12	B₁	605	605	35.47
13	B₂	3377	3377	0.91
14	B₂	1632	1632	21.77
15	B₂	1403	1403	0.02
16	B₂	1234	1234	18.30
17	B₂	1115	1115	47.53
18	B₂	888	888	2.61

Atom	y (Å)	z (Å)
C1	0.000	1.091
N2	1.146	0.366
N3	-1.146	0.366
C4	0.739	-0.867
C5	-0.739	-0.867
H6	0.000	2.161
H7	1.401	-1.710
H8	-1.401	-1.710

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3559	1.3559	2.0932	2.0932	1.0697	3.1320	3.1320
N2	1.3559		2.2913	1.2984	2.2522	2.1295	2.0918	3.2853
N3	1.3559	2.2913		2.2522	1.2984	2.1295	3.2853	2.0918
C4	2.0932	1.2984	2.2522		1.4781	3.1170	1.0716	2.2997
C5	2.0932	2.2522	1.2984	1.4781		3.1170	2.2997	1.0716
H6	1.0697	2.1295	2.1295	3.1170	3.1170		4.1167	4.1167
H7	3.1320	2.0918	3.2853	1.0716	2.2997	4.1167		2.8010
H8	3.1320	3.2853	2.0918	2.2997	1.0716	4.1167	2.8010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	104.088	C1	N3	C5	104.088
N2	C1	N3	115.325	N2	C1	H6	122.338
N2	C4	C5	108.250	N2	C4	H7	123.635
N3	C1	H6	122.338	N3	C5	C4	108.250
N3	C5	H8	123.635	C4	C5	H8	128.115
C5	C4	H7	128.115

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

using model chemistry: ROHF/TZVP

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	-0.025
2	N	-0.144
3	N	-0.144
4	C	-0.033
5	C	-0.033
6	H	0.124
7	H	0.128
8	H	0.128

<r²>	75.536
(<r²>)^1/2	8.691

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

using model chemistry: ROHF/TZVP

States and conformations

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