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	hartrees
Energy at 0K	-224.964665
Energy at 298.15K	-224.970624
HF Energy	-224.964665
Nuclear repulsion energy	167.474642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	3131	10.52
2	A₁	2966	2966	5.82
3	A₁	1675	1675	17.55
4	A₁	1375	1375	0.80
5	A₁	1284	1284	54.61
6	A₁	1240	1240	4.59
7	A₁	1028	1028	1.00
8	A₁	916	916	10.42
9	A₂	1081	1081	0.00
10	A₂	896	896	0.00
11	A₂	543	543	0.00
12	B₁	2998	2998	9.43
13	B₁	941	941	20.41
14	B₁	797	797	4.26
15	B₁	378	378	41.16
16	B₂	3118	3118	1.55
17	B₂	1749	1749	0.72
18	B₂	1345	1345	38.12
19	B₂	1179	1179	0.13
20	B₂	1048	1048	26.32
21	B₂	914	914	79.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.186
N2	0.000	0.995	0.283
N3	0.000	-0.995	0.283
C4	0.000	0.719	-0.940
C5	0.000	-0.719	-0.940
H6	-0.893	0.000	1.836
H7	0.893	0.000	1.836
H8	0.000	1.469	-1.733
H9	0.000	-1.469	-1.733

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3442	1.3442	2.2449	2.2449	1.1046	1.1046	3.2682	3.2682
N2	1.3442		1.9907	1.2539	2.1062	2.0498	2.0498	2.0709	3.1839
N3	1.3442	1.9907		2.1062	1.2539	2.0498	2.0498	3.1839	2.0709
C4	2.2449	1.2539	2.1062		1.4385	3.0042	3.0042	1.0912	2.3275
C5	2.2449	2.1062	1.2539	1.4385		3.0042	3.0042	2.3275	1.0912
H6	1.1046	2.0498	2.0498	3.0042	3.0042		1.7859	3.9619	3.9619
H7	1.1046	2.0498	2.0498	3.0042	3.0042	1.7859		3.9619	3.9619
H8	3.2682	2.0709	3.1839	1.0912	2.3275	3.9619	3.9619		2.9382
H9	3.2682	3.1839	2.0709	2.3275	1.0912	3.9619	3.9619	2.9382

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.510	C1	N3	C5	119.510
N2	C1	N3	95.543	N2	C1	H6	113.303
N2	C1	H7	113.303	N2	C4	C5	102.719
N2	C4	H8	123.874	N3	C1	H6	113.303
N3	C1	H7	113.303	N3	C5	C4	102.719
N3	C5	H9	123.874	C4	C5	H9	133.407
C5	C4	H8	133.407	H6	C1	H7	107.884

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

using model chemistry: SVWN/6-311+G(3df,2p)

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	0.590
2	N	-0.937
3	N	-0.937
4	C	0.265
5	C	0.265
6	H	0.183
7	H	0.183
8	H	0.194
9	H	0.194

<r²>	76.964
(<r²>)^1/2	8.773

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

using model chemistry: SVWN/6-311+G(3df,2p)

States and conformations

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