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	hartrees
Energy at 0K	-226.026323
Energy at 298.15K	-226.032347
HF Energy	-226.026323
Nuclear repulsion energy	166.821700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3247	3086	8.44
2	A₁	3104	2950	0.16
3	A₁	1773	1685	21.07
4	A₁	1438	1366	1.42
5	A₁	1403	1333	20.72
6	A₁	1269	1207	5.50
7	A₁	1046	994	2.34
8	A₁	942	895	11.44
9	A₂	1158	1100	0.00
10	A₂	922	876	0.00
11	A₂	549	522	0.00
12	B₁	3149	2993	0.17
13	B₁	1012	961	19.34
14	B₁	823	782	4.28
15	B₁	375	356	41.22
16	B₂	3232	3072	6.88
17	B₂	1843	1752	0.03
18	B₂	1417	1347	34.33
19	B₂	1250	1188	1.42
20	B₂	1095	1040	32.03
21	B₂	932	886	74.29

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	1.831
H7	0.896	0.000	1.831
H8	0.000	1.474	-1.730
H9	0.000	-1.474	-1.730

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3578	1.3578	2.2656	2.2656	1.0946	1.0946	3.2814	3.2814
N2	1.3578		1.9939	1.2524	2.1155	2.0498	2.0498	2.0657	3.1853
N3	1.3578	1.9939		2.1155	1.2524	2.0498	2.0498	3.1853	2.0657
C4	2.2656	1.2524	2.1155		1.4578	3.0051	3.0051	1.0836	2.3393
C5	2.2656	2.1155	1.2524	1.4578		3.0051	3.0051	2.3393	1.0836
H6	1.0946	2.0498	2.0498	3.0051	3.0051		1.7913	3.9567	3.9567
H7	1.0946	2.0498	2.0498	3.0051	3.0051	1.7913		3.9567	3.9567
H8	3.2814	2.0657	3.1853	1.0836	2.3393	3.9567	3.9567		2.9486
H9	3.2814	3.1853	2.0657	2.3393	1.0836	3.9567	3.9567	2.9486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.399	C1	N3	C5	120.399
N2	C1	N3	94.487	N2	C1	H6	112.971
N2	C1	H7	112.971	N2	C4	C5	102.358
N2	C4	H8	124.178	N3	C1	H6	112.971
N3	C1	H7	112.971	N3	C5	C4	102.358
N3	C5	H9	124.178	C4	C5	H9	133.464
C5	C4	H8	133.464	H6	C1	H7	109.820

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	0.031
2	N	-0.398
3	N	-0.398
4	C	0.042
5	C	0.042
6	H	0.194
7	H	0.194
8	H	0.146
9	H	0.146

<r²>	76.894
(<r²>)^1/2	8.769

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)