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	hartrees
Energy at 0K	-226.117464
Energy at 298.15K	-226.123470
HF Energy	-226.117464
Nuclear repulsion energy	166.603170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3109	18.27
2	A₁	3069	2947	0.31
3	A₁	1726	1657	21.70
4	A₁	1437	1380	7.15
5	A₁	1405	1350	11.89
6	A₁	1266	1215	5.53
7	A₁	1040	998	2.77
8	A₁	935	898	12.00
9	A₂	1156	1111	0.00
10	A₂	920	883	0.00
11	A₂	549	527	0.00
12	B₁	3103	2979	0.15
13	B₁	1021	981	15.32
14	B₁	828	795	3.39
15	B₁	372	357	39.48
16	B₂	3223	3095	13.29
17	B₂	1793	1722	0.10
18	B₂	1399	1344	34.75
19	B₂	1256	1207	1.20
20	B₂	1091	1048	31.03
21	B₂	931	894	74.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.202
N2	0.000	0.997	0.281
N3	0.000	-0.997	0.281
C4	0.000	0.728	-0.947
C5	0.000	-0.728	-0.947
H6	-0.894	0.000	1.839
H7	0.894	0.000	1.839
H8	0.000	1.475	-1.734
H9	0.000	-1.475	-1.734

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3575	1.3575	2.2692	2.2692	1.0972	1.0972	3.2858	3.2858
N2	1.3575		1.9938	1.2571	2.1173	2.0542	2.0542	2.0707	3.1892
N3	1.3575	1.9938		2.1173	1.2571	2.0542	2.0542	3.1892	2.0707
C4	2.2692	1.2571	2.1173		1.4558	3.0149	3.0149	1.0851	2.3395
C5	2.2692	2.1173	1.2571	1.4558		3.0149	3.0149	2.3395	1.0851
H6	1.0972	2.0542	2.0542	3.0149	3.0149		1.7874	3.9672	3.9672
H7	1.0972	2.0542	2.0542	3.0149	3.0149	1.7874		3.9672	3.9672
H8	3.2858	2.0707	3.1892	1.0851	2.3395	3.9672	3.9672		2.9507
H9	3.2858	3.1892	2.0707	2.3395	1.0851	3.9672	3.9672	2.9507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.388	C1	N3	C5	120.388
N2	C1	N3	94.510	N2	C1	H6	113.191
N2	C1	H7	113.191	N2	C4	C5	102.356
N2	C4	H8	124.109	N3	C1	H6	113.191
N3	C1	H7	113.191	N3	C5	C4	102.356
N3	C5	H9	124.109	C4	C5	H9	133.535
C5	C4	H8	133.535	H6	C1	H7	109.071

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

using model chemistry: B3LYP/6-31G*

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	-0.049
2	N	-0.346
3	N	-0.346
4	C	0.009
5	C	0.009
6	H	0.208
7	H	0.208
8	H	0.154
9	H	0.154

<r²>	77.050
(<r²>)^1/2	8.778

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

using model chemistry: B3LYP/6-31G*

States and conformations

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