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	hartrees
Energy at 0K	-226.048960
Energy at 298.15K	-226.054985
HF Energy	-226.048960
Nuclear repulsion energy	167.026890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3104	16.31
2	A₁	3060	2942	0.05
3	A₁	1728	1661	19.16
4	A₁	1409	1354	0.33
5	A₁	1378	1324	26.11
6	A₁	1260	1212	5.73
7	A₁	1042	1002	1.90
8	A₁	934	898	12.86
9	A₂	1140	1096	0.00
10	A₂	934	898	0.00
11	A₂	552	531	0.00
12	B₁	3100	2980	0.27
13	B₁	1003	964	17.33
14	B₁	830	798	2.97
15	B₁	374	360	37.42
16	B₂	3213	3089	8.84
17	B₂	1796	1727	0.00
18	B₂	1387	1333	30.95
19	B₂	1237	1189	0.93
20	B₂	1085	1043	26.88
21	B₂	931	895	78.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.196
N2	0.000	0.996	0.281
N3	0.000	-0.996	0.281
C4	0.000	0.726	-0.943
C5	0.000	-0.726	-0.943
H6	-0.892	0.000	1.834
H7	0.892	0.000	1.834
H8	0.000	1.472	-1.730
H9	0.000	-1.472	-1.730

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3534	1.3534	2.2593	2.2593	1.0966	1.0966	3.2756	3.2756
N2	1.3534		1.9929	1.2530	2.1131	2.0501	2.0501	2.0658	3.1835
N3	1.3534	1.9929		2.1131	1.2530	2.0501	2.0501	3.1835	2.0658
C4	2.2593	1.2530	2.1131		1.4528	3.0062	3.0062	1.0839	2.3349
C5	2.2593	2.1131	1.2530	1.4528		3.0062	3.0062	2.3349	1.0839
H6	1.0966	2.0501	2.0501	3.0062	3.0062		1.7836	3.9580	3.9580
H7	1.0966	2.0501	2.0501	3.0062	3.0062	1.7836		3.9580	3.9580
H8	3.2756	2.0658	3.1835	1.0839	2.3349	3.9580	3.9580		2.9439
H9	3.2756	3.1835	2.0658	2.3349	1.0839	3.9580	3.9580	2.9439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.141	C1	N3	C5	120.141
N2	C1	N3	94.827	N2	C1	H6	113.189
N2	C1	H7	113.189	N2	C4	C5	102.445
N2	C4	H8	124.099	N3	C1	H6	113.189
N3	C1	H7	113.189	N3	C5	C4	102.445
N3	C5	H9	124.099	C4	C5	H9	133.455
C5	C4	H8	133.455	H6	C1	H7	108.834

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.178
2	N	-0.147
3	N	-0.147
4	C	-0.108
5	C	-0.108
6	H	0.189
7	H	0.189
8	H	0.155
9	H	0.155

<r²>	76.556
(<r²>)^1/2	8.750

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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