CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3D	¹A_1G

Energy calculated at CCD/6-31G(2df,p)

	hartrees
Energy at 0K	-685.733293
Energy at 298.15K
HF Energy	-683.390758
Nuclear repulsion energy	831.026059

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CCD/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at CCD/6-31G(2df,p)

A	B	C
0.03300	0.03300	0.01726

See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.260	0.727	0.244
C2	0.000	-1.454	0.244
C3	1.260	0.727	0.244
C4	0.000	1.454	-0.244
C5	-1.260	-0.727	-0.244
C6	1.260	-0.727	-0.244
O7	-2.439	1.408	-0.092
O8	0.000	-2.816	-0.092
O9	2.439	1.408	-0.092
O10	0.000	2.816	0.092
O11	-2.439	-1.408	0.092
O12	2.439	-1.408	0.092
H13	-1.248	0.721	1.344
H14	0.000	-1.441	1.344
H15	1.248	0.721	1.344
H16	0.000	1.441	-1.344
H17	-1.248	-0.721	-1.344
H18	1.248	-0.721	-1.344
H19	-2.503	1.445	-1.048
H20	0.000	-2.890	-1.048
H21	2.503	1.445	-1.048
H22	0.000	2.890	1.048
H23	-2.503	-1.445	1.048
H24	2.503	-1.445	1.048

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	O8	O9	O10	O11	O12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24
C1		2.5191	2.5191	1.5340	1.5340	2.9494	1.4026	3.7755	3.7755	2.4439	2.4439	4.2732	1.0999	2.7381	2.7381	2.1486	2.1486	3.3021	1.9315	4.0424	4.0424	2.6290	2.6290	4.4183
C2	2.5191		2.5191	2.9494	1.5340	1.5340	3.7755	1.4026	3.7755	4.2732	2.4439	2.4439	2.7381	1.0999	2.7381	3.3021	2.1486	2.1486	4.0424	1.9315	4.0424	4.4183	2.6290	2.6290
C3	2.5191	2.5191		1.5340	2.9494	1.5340	3.7755	3.7755	1.4026	2.4439	4.2732	2.4439	2.7381	2.7381	1.0999	2.1486	3.3021	2.1486	4.0424	4.0424	1.9315	2.6290	4.4183	2.6290
C4	1.5340	2.9494	1.5340		2.5191	2.5191	2.4439	4.2732	2.4439	1.4026	3.7755	3.7755	2.1486	3.3021	2.1486	1.0999	2.7381	2.7381	2.6290	4.4183	2.6290	1.9315	4.0424	4.0424
C5	1.5340	1.5340	2.9494	2.5191		2.5191	2.4439	2.4439	4.2732	3.7755	1.4026	3.7755	2.1486	2.1486	3.3021	2.7381	1.0999	2.7381	2.6290	2.6290	4.4183	4.0424	1.9315	4.0424
C6	2.9494	1.5340	1.5340	2.5191	2.5191		4.2732	2.4439	2.4439	3.7755	3.7755	1.4026	3.3021	2.1486	2.1486	2.7381	2.7381	1.0999	4.4183	2.6290	2.6290	4.0424	4.0424	1.9315
O7	1.4026	3.7755	3.7755	2.4439	2.4439	4.2732		4.8776	4.8776	2.8221	2.8221	5.6352	1.9882	4.0158	4.0158	2.7413	2.7413	4.4372	0.9586	5.0335	5.0335	3.0732	3.0732	5.8191
O8	3.7755	1.4026	3.7755	4.2732	2.4439	2.4439	4.8776		4.8776	5.6352	2.8221	2.8221	4.0158	1.9882	4.0158	4.4372	2.7413	2.7413	5.0335	0.9586	5.0335	5.8191	3.0732	3.0732
O9	3.7755	3.7755	1.4026	2.4439	4.2732	2.4439	4.8776	4.8776		2.8221	5.6352	2.8221	4.0158	4.0158	1.9882	2.7413	4.4372	2.7413	5.0335	5.0335	0.9586	3.0732	5.8191	3.0732
O10	2.4439	4.2732	2.4439	1.4026	3.7755	3.7755	2.8221	5.6352	2.8221		4.8776	4.8776	2.7413	4.4372	2.7413	1.9882	4.0158	4.0158	3.0732	5.8191	3.0732	0.9586	5.0335	5.0335
O11	2.4439	2.4439	4.2732	3.7755	1.4026	3.7755	2.8221	2.8221	5.6352	4.8776		4.8776	2.7413	2.7413	4.4372	4.0158	1.9882	4.0158	3.0732	3.0732	5.8191	5.0335	0.9586	5.0335
O12	4.2732	2.4439	2.4439	3.7755	3.7755	1.4026	5.6352	2.8221	2.8221	4.8776	4.8776		4.4372	2.7413	2.7413	4.0158	4.0158	1.9882	5.8191	3.0732	3.0732	5.0335	5.0335	0.9586
H13	1.0999	2.7381	2.7381	2.1486	2.1486	3.3021	1.9882	4.0158	4.0158	2.7413	2.7413	4.4372		2.4959	2.4959	3.0494	3.0494	3.9406	2.7965	4.5072	4.5072	2.5204	2.5204	4.3413
H14	2.7381	1.0999	2.7381	3.3021	2.1486	2.1486	4.0158	1.9882	4.0158	4.4372	2.7413	2.7413	2.4959		2.4959	3.9406	3.0494	3.0494	4.5072	2.7965	4.5072	4.3413	2.5204	2.5204
H15	2.7381	2.7381	1.0999	2.1486	3.3021	2.1486	4.0158	4.0158	1.9882	2.7413	4.4372	2.7413	2.4959	2.4959		3.0494	3.9406	3.0494	4.5072	4.5072	2.7965	2.5204	4.3413	2.5204
H16	2.1486	3.3021	2.1486	1.0999	2.7381	2.7381	2.7413	4.4372	2.7413	1.9882	4.0158	4.0158	3.0494	3.9406	3.0494		2.4959	2.4959	2.5204	4.3413	2.5204	2.7965	4.5072	4.5072
H17	2.1486	2.1486	3.3021	2.7381	1.0999	2.7381	2.7413	2.7413	4.4372	4.0158	1.9882	4.0158	3.0494	3.0494	3.9406	2.4959		2.4959	2.5204	2.5204	4.3413	4.5072	2.7965	4.5072
H18	3.3021	2.1486	2.1486	2.7381	2.7381	1.0999	4.4372	2.7413	2.7413	4.0158	4.0158	1.9882	3.9406	3.0494	3.0494	2.4959	2.4959		4.3413	2.5204	2.5204	4.5072	4.5072	2.7965
H19	1.9315	4.0424	4.0424	2.6290	2.6290	4.4183	0.9586	5.0335	5.0335	3.0732	3.0732	5.8191	2.7965	4.5072	4.5072	2.5204	2.5204	4.3413		5.0059	5.0059	3.5702	3.5702	6.1486
H20	4.0424	1.9315	4.0424	4.4183	2.6290	2.6290	5.0335	0.9586	5.0335	5.8191	3.0732	3.0732	4.5072	2.7965	4.5072	4.3413	2.5204	2.5204	5.0059		5.0059	6.1486	3.5702	3.5702
H21	4.0424	4.0424	1.9315	2.6290	4.4183	2.6290	5.0335	5.0335	0.9586	3.0732	5.8191	3.0732	4.5072	4.5072	2.7965	2.5204	4.3413	2.5204	5.0059	5.0059		3.5702	6.1486	3.5702
H22	2.6290	4.4183	2.6290	1.9315	4.0424	4.0424	3.0732	5.8191	3.0732	0.9586	5.0335	5.0335	2.5204	4.3413	2.5204	2.7965	4.5072	4.5072	3.5702	6.1486	3.5702		5.0059	5.0059
H23	2.6290	2.6290	4.4183	4.0424	1.9315	4.0424	3.0732	3.0732	5.8191	5.0335	0.9586	5.0335	2.5204	2.5204	4.3413	4.5072	2.7965	4.5072	3.5702	3.5702	6.1486	5.0059		5.0059
H24	4.4183	2.6290	2.6290	4.0424	4.0424	1.9315	5.8191	3.0732	3.0732	5.0335	5.0335	0.9586	4.3413	2.5204	2.5204	4.5072	4.5072	2.7965	6.1486	3.5702	3.5702	5.0059	5.0059

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.384	C1	C4	O10	112.582
C1	C4	H16	108.193	C1	C5	C2	110.384
C1	C5	O11	112.582	C1	C5	H17	108.193
C1	O7	H19	108.302	C2	C5	O11	112.582
C2	C5	H17	108.193	C2	C6	C3	110.384
C2	C6	O12	112.582	C2	C6	H18	108.193
C2	O8	H20	108.302	C3	C4	O10	112.582
C3	C4	H16	108.193	C3	C6	O12	112.582
C3	C6	H18	108.193	C3	O9	H21	108.302
C4	C1	C5	110.384	C4	C1	O7	112.582
C4	C1	H13	108.193	C4	C3	C6	110.384
C4	C3	O9	112.582	C4	C3	H15	108.193
C4	O10	H22	108.302	C5	C1	O7	112.582
C5	C1	H13	108.193	C5	C2	C6	110.384
C5	C2	O8	112.582	C5	C2	H14	108.193
C5	O11	H23	108.302	C6	C2	O8	112.582
C6	C2	H14	108.193	C6	C3	O9	112.582
C6	C3	H15	108.193	C6	O12	H24	108.302
O7	C1	H13	104.565	O8	C2	H14	104.565
O9	C3	H15	104.565	O10	C4	H16	104.565
O11	C5	H17	104.565	O12	C6	H18	104.565

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: CCD/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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All results from a given calculation for C6H12O6 (Inositol)

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

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)