CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-687.209358
Energy at 298.15K
HF Energy	-687.209358
Nuclear repulsion energy	825.715685

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 TPSSh/6-31G(2df,p)

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

A	B	C
0.03257	0.03257	0.01702

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

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

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.268	0.732	0.247
C2	0.000	-1.464	0.247
C3	1.268	0.732	0.247
C4	0.000	1.464	-0.247
C5	-1.268	-0.732	-0.247
C6	1.268	-0.732	-0.247
O7	-2.463	1.422	-0.066
O8	0.000	-2.844	-0.066
O9	2.463	1.422	-0.066
O10	0.000	2.844	0.066
O11	-2.463	-1.422	0.066
O12	2.463	-1.422	0.066
H13	-1.252	0.723	1.348
H14	0.000	-1.445	1.348
H15	1.252	0.723	1.348
H16	0.000	1.445	-1.348
H17	-1.252	-0.723	-1.348
H18	1.252	-0.723	-1.348
H19	-2.541	1.467	-1.028
H20	0.000	-2.935	-1.028
H21	2.541	1.467	-1.028
H22	0.000	2.935	1.028
H23	-2.541	-1.467	1.028
H24	2.541	-1.467	1.028

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		2.5364	2.5364	1.5451	1.5451	2.9700	1.4150	3.8077	3.8077	2.4703	2.4703	4.3125	1.1016	2.7500	2.7500	2.1585	2.1585	3.3179	1.9458	4.0839	4.0839	2.6589	2.6589	4.4679
C2	2.5364		2.5364	2.9700	1.5451	1.5451	3.8077	1.4151	3.8077	4.3125	2.4703	2.4703	2.7500	1.1016	2.7500	3.3179	2.1585	2.1585	4.0839	1.9458	4.0839	4.4679	2.6589	2.6589
C3	2.5364	2.5364		1.5451	2.9700	1.5451	3.8077	3.8077	1.4150	2.4703	4.3125	2.4703	2.7500	2.7500	1.1016	2.1585	3.3179	2.1585	4.0839	4.0839	1.9458	2.6589	4.4679	2.6589
C4	1.5451	2.9700	1.5451		2.5364	2.5364	2.4703	4.3125	2.4703	1.4151	3.8077	3.8077	2.1585	3.3179	2.1585	1.1016	2.7500	2.7500	2.6589	4.4679	2.6589	1.9458	4.0839	4.0839
C5	1.5451	1.5451	2.9700	2.5364		2.5364	2.4703	2.4703	4.3125	3.8077	1.4150	3.8077	2.1585	2.1585	3.3179	2.7500	1.1016	2.7500	2.6589	2.6589	4.4679	4.0839	1.9458	4.0839
C6	2.9700	1.5451	1.5451	2.5364	2.5364		4.3125	2.4703	2.4703	3.8077	3.8077	1.4150	3.3179	2.1585	2.1585	2.7500	2.7500	1.1016	4.4679	2.6589	2.6589	4.0839	4.0839	1.9458
O7	1.4150	3.8077	3.8077	2.4703	2.4703	4.3125		4.9266	4.9266	2.8475	2.8475	5.6903	1.9895	4.0362	4.0362	2.7768	2.7768	4.4770	0.9659	5.0965	5.0965	3.0908	3.0908	5.8817
O8	3.8077	1.4151	3.8077	4.3125	2.4703	2.4703	4.9266		4.9266	5.6903	2.8475	2.8475	4.0362	1.9895	4.0362	4.4770	2.7768	2.7768	5.0965	0.9659	5.0965	5.8817	3.0908	3.0908
O9	3.8077	3.8077	1.4150	2.4703	4.3125	2.4703	4.9266	4.9266		2.8475	5.6903	2.8475	4.0362	4.0362	1.9895	2.7768	4.4770	2.7768	5.0965	5.0965	0.9659	3.0908	5.8817	3.0908
O10	2.4703	4.3125	2.4703	1.4151	3.8077	3.8077	2.8475	5.6903	2.8475		4.9266	4.9266	2.7768	4.4770	2.7768	1.9895	4.0362	4.0362	3.0908	5.8817	3.0908	0.9659	5.0965	5.0965
O11	2.4703	2.4703	4.3125	3.8077	1.4150	3.8077	2.8475	2.8475	5.6903	4.9266		4.9266	2.7768	2.7768	4.4770	4.0362	1.9895	4.0362	3.0908	3.0908	5.8817	5.0965	0.9659	5.0965
O12	4.3125	2.4703	2.4703	3.8077	3.8077	1.4150	5.6903	2.8475	2.8475	4.9266	4.9266		4.4770	2.7768	2.7768	4.0362	4.0362	1.9895	5.8817	3.0908	3.0908	5.0965	5.0965	0.9659
H13	1.1016	2.7500	2.7500	2.1585	2.1585	3.3179	1.9895	4.0362	4.0362	2.7768	2.7768	4.4770		2.5033	2.5033	3.0588	3.0588	3.9525	2.8042	4.5373	4.5373	2.5616	2.5616	4.3915
H14	2.7500	1.1016	2.7500	3.3179	2.1585	2.1585	4.0362	1.9895	4.0362	4.4770	2.7768	2.7768	2.5033		2.5033	3.9525	3.0588	3.0588	4.5373	2.8042	4.5373	4.3915	2.5616	2.5616
H15	2.7500	2.7500	1.1016	2.1585	3.3179	2.1585	4.0362	4.0362	1.9895	2.7768	4.4770	2.7768	2.5033	2.5033		3.0588	3.9525	3.0588	4.5373	4.5373	2.8042	2.5616	4.3915	2.5616
H16	2.1585	3.3179	2.1585	1.1016	2.7500	2.7500	2.7768	4.4770	2.7768	1.9895	4.0362	4.0362	3.0588	3.9525	3.0588		2.5033	2.5033	2.5616	4.3915	2.5616	2.8042	4.5373	4.5373
H17	2.1585	2.1585	3.3179	2.7500	1.1016	2.7500	2.7768	2.7768	4.4770	4.0362	1.9895	4.0362	3.0588	3.0588	3.9525	2.5033		2.5033	2.5616	2.5616	4.3915	4.5373	2.8042	4.5373
H18	3.3179	2.1585	2.1585	2.7500	2.7500	1.1016	4.4770	2.7768	2.7768	4.0362	4.0362	1.9895	3.9525	3.0588	3.0588	2.5033	2.5033		4.3915	2.5616	2.5616	4.5373	4.5373	2.8042
H19	1.9458	4.0839	4.0839	2.6589	2.6589	4.4679	0.9659	5.0965	5.0965	3.0908	3.0908	5.8817	2.8042	4.5373	4.5373	2.5616	2.5616	4.3915		5.0829	5.0829	3.5833	3.5833	6.2190
H20	4.0839	1.9458	4.0839	4.4679	2.6589	2.6589	5.0965	0.9659	5.0965	5.8817	3.0908	3.0908	4.5373	2.8042	4.5373	4.3915	2.5616	2.5616	5.0829		5.0829	6.2190	3.5833	3.5833
H21	4.0839	4.0839	1.9458	2.6589	4.4679	2.6589	5.0965	5.0965	0.9659	3.0908	5.8817	3.0908	4.5373	4.5373	2.8042	2.5616	4.3915	2.5616	5.0829	5.0829		3.5833	6.2190	3.5833
H22	2.6589	4.4679	2.6589	1.9458	4.0839	4.0839	3.0908	5.8817	3.0908	0.9659	5.0965	5.0965	2.5616	4.3915	2.5616	2.8042	4.5373	4.5373	3.5833	6.2190	3.5833		5.0829	5.0829
H23	2.6589	2.6589	4.4679	4.0839	1.9458	4.0839	3.0908	3.0908	5.8817	5.0965	0.9659	5.0965	2.5616	2.5616	4.3915	4.5373	2.8042	4.5373	3.5833	3.5833	6.2190	5.0829		5.0829
H24	4.4679	2.6589	2.6589	4.0839	4.0839	1.9458	5.8817	3.0908	3.0908	5.0965	5.0965	0.9659	4.3915	2.5616	2.5616	4.5373	4.5373	2.8042	6.2190	3.5833	3.5833	5.0829	5.0829

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.322	C1	C4	O10	113.053
C1	C4	H16	108.107	C1	C5	C2	110.322
C1	C5	O11	113.053	C1	C5	H17	108.107
C1	O7	H19	108.135	C2	C5	O11	113.053
C2	C5	H17	108.107	C2	C6	C3	110.322
C2	C6	O12	113.053	C2	C6	H18	108.107
C2	O8	H20	108.135	C3	C4	O10	113.053
C3	C4	H16	108.107	C3	C6	O12	113.053
C3	C6	H18	108.107	C3	O9	H21	108.135
C4	C1	C5	110.322	C4	C1	O7	113.053
C4	C1	H13	108.107	C4	C3	C6	110.322
C4	C3	O9	113.053	C4	C3	H15	108.107
C4	O10	H22	108.135	C5	C1	O7	113.053
C5	C1	H13	108.107	C5	C2	C6	110.322
C5	C2	O8	113.053	C5	C2	H14	108.107
C5	O11	H23	108.135	C6	C2	O8	113.053
C6	C2	H14	108.107	C6	C3	O9	113.053
C6	C3	H15	108.107	C6	O12	H24	108.135
O7	C1	H13	103.771	O8	C2	H14	103.771
O9	C3	H15	103.771	O10	C4	H16	103.771
O11	C5	H17	103.771	O12	C6	H18	103.771

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

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

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)