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	hartrees
Energy at 0K	-226.005584
Energy at 298.15K	-226.011470
HF Energy	-226.005584
Nuclear repulsion energy	160.251371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3118	3081	20.31
2	A₁	2971	2935	0.66
3	A₁	1485	1467	5.93
4	A₁	1333	1317	31.17
5	A₁	1300	1285	5.00
6	A₁	981	969	0.21
7	A₁	951	940	1.03
8	A₁	826	816	5.77
9	A₂	1129	1116	0.00
10	A₂	943	932	0.00
11	A₂	560	553	0.00
12	B₁	2999	2963	0.03
13	B₁	976	964	25.99
14	B₁	798	788	1.35
15	B₁	389	384	30.01
16	B₂	3104	3066	9.35
17	B₂	1588	1569	0.43
18	B₂	1242	1227	0.75
19	B₂	1201	1186	0.01
20	B₂	942	931	73.22
21	B₂	882	871	10.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.148
N2	0.000	1.091	0.286
N3	0.000	-1.091	0.286
C4	0.000	0.746	-0.916
C5	0.000	-0.746	-0.916
H6	-0.889	0.000	1.778
H7	0.889	0.000	1.778
H8	0.000	1.457	-1.728
H9	0.000	-1.457	-1.728

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3906	1.3906	2.1950	2.1950	1.0897	1.0897	3.2245	3.2245
N2	1.3906		2.1815	1.2500	2.1951	2.0512	2.0512	2.0470	3.2477
N3	1.3906	2.1815		2.1951	1.2500	2.0512	2.0512	3.2477	2.0470
C4	2.1950	1.2500	2.1951		1.4925	2.9333	2.9333	1.0794	2.3483
C5	2.1950	2.1951	1.2500	1.4925		2.9333	2.9333	2.3483	1.0794
H6	1.0897	2.0512	2.0512	2.9333	2.9333		1.7789	3.8996	3.8996
H7	1.0897	2.0512	2.0512	2.9333	2.9333	1.7789		3.8996	3.8996
H8	3.2245	2.0470	3.2477	1.0794	2.3483	3.8996	3.8996		2.9141
H9	3.2245	3.2477	2.0470	2.3483	1.0794	3.8996	3.8996	2.9141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	112.342	C1	N3	C5	112.342
N2	C1	N3	103.325	N2	C1	H6	111.000
N2	C1	H7	111.000	N2	C4	C5	105.995
N2	C4	H8	122.820	N3	C1	H6	111.000
N3	C1	H7	111.000	N3	C5	C4	105.995
N3	C5	H9	122.820	C4	C5	H9	131.185
C5	C4	H8	131.185	H6	C1	H7	109.416

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)

using model chemistry: PBEPBE/Def2TZVPP

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	0.052
2	N	-0.173
3	N	-0.173
4	C	-0.072
5	C	-0.072
6	H	0.103
7	H	0.103
8	H	0.116
9	H	0.116

<r²>	81.965
(<r²>)^1/2	9.053

All results from a given calculation for C3H4N2 (2H-Imidazole)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)