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	hartrees
Energy at 0K	-226.081999
Energy at 298.15K	-226.088024
HF Energy	-226.081999
Nuclear repulsion energy	167.082229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	3103	21.73
2	A₁	3069	2955	0.10
3	A₁	1719	1655	19.16
4	A₁	1420	1367	2.60
5	A₁	1393	1341	28.21
6	A₁	1263	1216	7.15
7	A₁	1041	1002	1.93
8	A₁	935	900	13.43
9	A₂	1152	1109	0.00
10	A₂	920	885	0.00
11	A₂	551	530	0.00
12	B₁	3106	2990	0.00
13	B₁	1010	972	19.91
14	B₁	828	797	7.00
15	B₁	376	362	39.23
16	B₂	3207	3087	10.33
17	B₂	1789	1722	0.73
18	B₂	1396	1344	38.61
19	B₂	1241	1195	1.32
20	B₂	1087	1047	32.09
21	B₂	937	902	77.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.196
N2	0.000	0.996	0.280
N3	0.000	-0.996	0.280
C4	0.000	0.726	-0.943
C5	0.000	-0.726	-0.943
H6	-0.892	0.000	1.832
H7	0.892	0.000	1.832
H8	0.000	1.475	-1.726
H9	0.000	-1.475	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3532	1.3532	2.2585	2.2585	1.0952	1.0952	3.2736	3.2736
N2	1.3532		1.9929	1.2526	2.1125	2.0482	2.0482	2.0632	3.1838
N3	1.3532	1.9929		2.1125	1.2526	2.0482	2.0482	3.1838	2.0632
C4	2.2585	1.2526	2.1125		1.4520	3.0034	3.0034	1.0842	2.3366
C5	2.2585	2.1125	1.2526	1.4520		3.0034	3.0034	2.3366	1.0842
H6	1.0952	2.0482	2.0482	3.0034	3.0034		1.7832	3.9539	3.9539
H7	1.0952	2.0482	2.0482	3.0034	3.0034	1.7832		3.9539	3.9539
H8	3.2736	2.0632	3.1838	1.0842	2.3366	3.9539	3.9539		2.9505
H9	3.2736	3.1838	2.0632	2.3366	1.0842	3.9539	3.9539	2.9505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.110	C1	N3	C5	120.110
N2	C1	N3	94.843	N2	C1	H6	113.136
N2	C1	H7	113.136	N2	C4	C5	102.468
N2	C4	H8	123.822	N3	C1	H6	113.136
N3	C1	H7	113.136	N3	C5	C4	102.468
N3	C5	H9	123.822	C4	C5	H9	133.710
C5	C4	H8	133.710	H6	C1	H7	108.998

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

using model chemistry: B3PW91/6-311G*

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	-0.221
2	N	-0.271
3	N	-0.271
4	C	-0.107
5	C	-0.107
6	H	0.268
7	H	0.268
8	H	0.221
9	H	0.221

<r²>	76.784
(<r²>)^1/2	8.763

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

using model chemistry: B3PW91/6-311G*

States and conformations

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