CCCBDB listing of experimental data page 2

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Bond Type	Count
C-C	6
C-O	6
H-C	6
H-O	6

Atom 1	Atom 2
C1	C4
C1	C5
C1	O7
C1	H13
C2	C5
C2	C6
C2	O8
C2	H14
C3	C4
C3	C6
C3	O9
C3	H15
C4	O10
C4	H16
C5	O11
C5	H17
C6	O12
C6	H18
O7	H19
O8	H20
O9	H21
O10	H22
O11	H23
O12	H24

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A_1G	D_3d	True							D_3d	0	1

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A_1G	D_3d	True						D_3d	0	1

	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
You are here: Experimental > One molecule all properties

Atom 1	Atom 2
C1	C4
C1	C5
C1	O7
C1	H13
C2	C5
C2	C6
C2	O8
C2	H14
C3	C4
C3	C6
C3	O9
C3	H15
C4	O10
C4	H16
C5	O11
C5	H17
C6	O12
C6	H18
O7	H19
O8	H20
O9	H21
O10	H22
O11	H23
O12	H24

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Atom 1	Atom 2
C1	C4
C1	C5
C1	O7
C1	H13
C2	C5
C2	C6
C2	O8
C2	H14
C3	C4
C3	C6
C3	O9
C3	H15
C4	O10
C4	H16
C5	O11
C5	H17
C6	O12
C6	H18
O7	H19
O8	H20
O9	H21
O10	H22
O11	H23
O12	H24

Experimental data for C6H12O6 (Inositol)

Experimental data for C₆H₁₂O₆ (Inositol)

Atom 1	Atom 2
C1	C4
C1	C5
C1	O7
C1	H13
C2	C5
C2	C6
C2	O8
C2	H14
C3	C4
C3	C6
C3	O9
C3	H15
C4	O10
C4	H16
C5	O11
C5	H17
C6	O12
C6	H18
O7	H19
O8	H20
O9	H21
O10	H22
O11	H23
O12	H24