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	hartrees
Energy at 0K	-226.021574
Energy at 298.15K	-226.027590
HF Energy	-226.021574
Nuclear repulsion energy	166.822224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3262	3089	9.75
2	A₁	3117	2951	0.24
3	A₁	1776	1682	21.67
4	A₁	1447	1371	3.83
5	A₁	1412	1337	16.59
6	A₁	1271	1204	5.46
7	A₁	1047	991	2.44
8	A₁	942	893	11.28
9	A₂	1166	1104	0.00
10	A₂	919	870	0.00
11	A₂	549	520	0.00
12	B₁	3161	2994	0.15
13	B₁	1019	965	18.20
14	B₁	822	779	4.70
15	B₁	376	356	41.18
16	B₂	3248	3075	7.18
17	B₂	1845	1747	0.04
18	B₂	1421	1346	34.60
19	B₂	1255	1189	1.88
20	B₂	1099	1040	32.04
21	B₂	933	884	73.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.201
N2	0.000	0.997	0.280
N3	0.000	-0.997	0.280
C4	0.000	0.729	-0.944
C5	0.000	-0.729	-0.944
H6	-0.896	0.000	1.830
H7	0.896	0.000	1.830
H8	0.000	1.475	-1.730
H9	0.000	-1.475	-1.730

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3579	1.3579	2.2655	2.2655	1.0948	1.0948	3.2815	3.2815
N2	1.3579		1.9939	1.2521	2.1154	2.0498	2.0498	2.0654	3.1857
N3	1.3579	1.9939		2.1154	1.2521	2.0498	2.0498	3.1857	2.0654
C4	2.2655	1.2521	2.1154		1.4580	3.0047	3.0047	1.0839	2.3402
C5	2.2655	2.1154	1.2521	1.4580		3.0047	3.0047	2.3402	1.0839
H6	1.0948	2.0498	2.0498	3.0047	3.0047		1.7925	3.9563	3.9563
H7	1.0948	2.0498	2.0498	3.0047	3.0047	1.7925		3.9563	3.9563
H8	3.2815	2.0654	3.1857	1.0839	2.3402	3.9563	3.9563		2.9505
H9	3.2815	3.1857	2.0654	2.3402	1.0839	3.9563	3.9563	2.9505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.404	C1	N3	C5	120.404
N2	C1	N3	94.480	N2	C1	H6	112.947
N2	C1	H7	112.947	N2	C4	C5	102.356
N2	C4	H8	124.136	N3	C1	H6	112.947
N3	C1	H7	112.947	N3	C5	C4	102.356
N3	C5	H9	124.136	C4	C5	H9	133.508
C5	C4	H8	133.508	H6	C1	H7	109.903

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

using model chemistry: M06-2X/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	-0.071
2	N	-0.376
3	N	-0.376
4	C	-0.009
5	C	-0.009
6	H	0.233
7	H	0.233
8	H	0.187
9	H	0.187

<r²>	76.909
(<r²>)^1/2	8.770

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

using model chemistry: M06-2X/6-31G*

States and conformations

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