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	hartrees
Energy at 0K	-226.132939
Energy at 298.15K	-226.138967
HF Energy	-226.132939
Nuclear repulsion energy	166.829786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3220	3107	17.11
2	A₁	3048	2941	0.37
3	A₁	1717	1657	21.61
4	A₁	1408	1359	2.97
5	A₁	1386	1337	18.83
6	A₁	1253	1209	5.21
7	A₁	1034	998	2.92
8	A₁	931	899	12.20
9	A₂	1145	1105	0.00
10	A₂	934	901	0.00
11	A₂	553	534	0.00
12	B₁	3080	2973	0.01
13	B₁	1012	977	16.49
14	B₁	833	804	2.66
15	B₁	375	362	36.07
16	B₂	3205	3092	9.64
17	B₂	1783	1720	0.00
18	B₂	1380	1332	31.35
19	B₂	1245	1201	1.08
20	B₂	1083	1045	27.52
21	B₂	936	903	76.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.200
N2	0.000	0.997	0.280
N3	0.000	-0.997	0.280
C4	0.000	0.728	-0.944
C5	0.000	-0.728	-0.944
H6	-0.892	0.000	1.838
H7	0.892	0.000	1.838
H8	0.000	1.472	-1.732
H9	0.000	-1.472	-1.732

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3561	1.3561	2.2642	2.2642	1.0966	1.0966	3.2802	3.2802
N2	1.3561		1.9935	1.2536	2.1154	2.0531	2.0531	2.0673	3.1846
N3	1.3561	1.9935		2.1154	1.2536	2.0531	2.0531	3.1846	2.0673
C4	2.2642	1.2536	2.1154		1.4564	3.0110	3.0110	1.0831	2.3367
C5	2.2642	2.1154	1.2536	1.4564		3.0110	3.0110	2.3367	1.0831
H6	1.0966	2.0531	2.0531	3.0110	3.0110		1.7834	3.9628	3.9628
H7	1.0966	2.0531	2.0531	3.0110	3.0110	1.7834		3.9628	3.9628
H8	3.2802	2.0673	3.1846	1.0831	2.3367	3.9628	3.9628		2.9436
H9	3.2802	3.1846	2.0673	2.3367	1.0831	3.9628	3.9628	2.9436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.320	C1	N3	C5	120.320
N2	C1	N3	94.619	N2	C1	H6	113.244
N2	C1	H7	113.244	N2	C4	C5	102.370
N2	C4	H8	124.272	N3	C1	H6	113.244
N3	C1	H7	113.244	N3	C5	C4	102.370
N3	C5	H9	124.272	C4	C5	H9	133.358
C5	C4	H8	133.358	H6	C1	H7	108.810

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

using model chemistry: B3LYP/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	-0.159
2	N	-0.114
3	N	-0.114
4	C	-0.101
5	C	-0.101
6	H	0.163
7	H	0.163
8	H	0.131
9	H	0.131

<r²>	76.839
(<r²>)^1/2	8.766

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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