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	hartrees
Energy at 0K	-224.891371
Energy at 298.15K	-224.897321
HF Energy	-224.891371
Nuclear repulsion energy	167.184130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	3100	11.74
2	A₁	2978	2930	2.10
3	A₁	1702	1675	15.75
4	A₁	1374	1352	0.05
5	A₁	1287	1267	45.79
6	A₁	1245	1225	5.03
7	A₁	1033	1016	1.92
8	A₁	912	897	13.18
9	A₂	1081	1064	0.00
10	A₂	899	884	0.00
11	A₂	544	536	0.00
12	B₁	3015	2966	4.92
13	B₁	946	931	15.22
14	B₁	796	784	2.74
15	B₁	376	370	40.02
16	B₂	3136	3085	4.66
17	B₂	1770	1742	0.00
18	B₂	1345	1323	29.91
19	B₂	1175	1157	0.04
20	B₂	1052	1035	18.84
21	B₂	910	895	87.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.188
N2	0.000	0.995	0.283
N3	0.000	-0.995	0.283
C4	0.000	0.722	-0.942
C5	0.000	-0.722	-0.942
H6	-0.894	0.000	1.841
H7	0.894	0.000	1.841
H8	0.000	1.475	-1.735
H9	0.000	-1.475	-1.735

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3453	1.3453	2.2498	2.2498	1.1070	1.1070	3.2744	3.2744
N2	1.3453		1.9909	1.2559	2.1103	2.0535	2.0535	2.0746	3.1902
N3	1.3453	1.9909		2.1103	1.2559	2.0535	2.0535	3.1902	2.0746
C4	2.2498	1.2559	2.1103		1.4446	3.0116	3.0116	1.0931	2.3359
C5	2.2498	2.1103	1.2559	1.4446		3.0116	3.0116	2.3359	1.0931
H6	1.1070	2.0535	2.0535	3.0116	3.0116		1.7878	3.9704	3.9704
H7	1.1070	2.0535	2.0535	3.0116	3.0116	1.7878		3.9704	3.9704
H8	3.2744	2.0746	3.1902	1.0931	2.3359	3.9704	3.9704		2.9501
H9	3.2744	3.1902	2.0746	2.3359	1.0931	3.9704	3.9704	2.9501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.709	C1	N3	C5	119.709
N2	C1	N3	95.454	N2	C1	H6	113.375
N2	C1	H7	113.375	N2	C4	C5	102.564
N2	C4	H8	123.911	N3	C1	H6	113.375
N3	C1	H7	113.375	N3	C5	C4	102.564
N3	C5	H9	123.911	C4	C5	H9	133.525
C5	C4	H8	133.525	H6	C1	H7	107.711

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

using model chemistry: LSDA/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	-0.304
2	N	-0.052
3	N	-0.052
4	C	-0.161
5	C	-0.161
6	H	0.207
7	H	0.207
8	H	0.158
9	H	0.158

<r²>	76.530
(<r²>)^1/2	8.748

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

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

States and conformations

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