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	hartrees
Energy at 0K	-38.984401
Energy at 298.15K	-38.990452
HF Energy	-38.984401
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3261	3261	21.50
2	A₁	3099	3099	0.12
3	A₁	1680	1680	17.06
4	A₁	1437	1437	28.75
5	A₁	1390	1390	12.42
6	A₁	1261	1261	10.04
7	A₁	1036	1036	2.69
8	A₁	933	933	11.69
9	A₂	1177	1177	0.00
10	A₂	903	903	0.00
11	A₂	556	556	0.00
12	B₁	3161	3161	0.07
13	B₁	1039	1039	17.76
14	B₁	838	838	14.54
15	B₁	367	367	49.42
16	B₂	3243	3243	7.08
17	B₂	1747	1747	0.20
18	B₂	1375	1375	17.03
19	B₂	1274	1274	5.04
20	B₂	1092	1092	46.02
21	B₂	945	945	79.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.229
N2	0.000	0.998	0.284
N3	0.000	-0.998	0.284
C4	0.000	0.739	-0.965
C5	0.000	-0.739	-0.965
H6	-0.893	0.000	1.859
H7	0.893	0.000	1.859
H8	0.000	1.487	-1.746
H9	0.000	-1.487	-1.746

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3747	1.3747	2.3155	2.3155	1.0927	1.0927	3.3257	3.3257
N2	1.3747		1.9970	1.2759	2.1404	2.0672	2.0672	2.0878	3.2088
N3	1.3747	1.9970		2.1404	1.2759	2.0672	2.0672	3.2088	2.0878
C4	2.3155	1.2759	2.1404		1.4790	3.0525	3.0525	1.0805	2.3590
C5	2.3155	2.1404	1.2759	1.4790		3.0525	3.0525	2.3590	1.0805
H6	1.0927	2.0672	2.0672	3.0525	3.0525		1.7865	3.9999	3.9999
H7	1.0927	2.0672	2.0672	3.0525	3.0525	1.7865		3.9999	3.9999
H8	3.3257	2.0878	3.2088	1.0805	2.3590	3.9999	3.9999		2.9732
H9	3.3257	3.2088	2.0878	2.3590	1.0805	3.9999	3.9999	2.9732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.710	C1	N3	C5	121.710
N2	C1	N3	93.157	N2	C1	H6	113.324
N2	C1	H7	113.324	N2	C4	C5	101.712
N2	C4	H8	124.543	N3	C1	H6	113.324
N3	C1	H7	113.324	N3	C5	C4	101.712
N3	C5	H9	124.543	C4	C5	H9	133.745
C5	C4	H8	133.745	H6	C1	H7	109.660

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

using model chemistry: wB97X-D/CEP-121G

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	-0.564
2	N	0.110
3	N	0.110
4	C	-0.264
5	C	-0.264
6	H	0.251
7	H	0.251
8	H	0.185
9	H	0.185

<r²>	65.594
(<r²>)^1/2	8.099

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

using model chemistry: wB97X-D/CEP-121G

States and conformations

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