CCCBDB calculation results Page

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

Energy calculated at CCD/TZVP

	hartrees
Energy at 0K	-685.691201
Energy at 298.15K
HF Energy	-683.570312
Nuclear repulsion energy	829.475181

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/TZVP

Rotational Constants (cm^-1) from geometry optimized at CCD/TZVP

A	B	C
0.03288	0.03288	0.01720

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

Geometric Data calculated at CCD/TZVP

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.260	0.727	0.244
C2	0.000	-1.455	0.244
C3	1.260	0.727	0.244
C4	0.000	1.455	-0.244
C5	-1.260	-0.727	-0.244
C6	1.260	-0.727	-0.244
O7	-2.444	1.411	-0.095
O8	0.000	-2.822	-0.095
O9	2.444	1.411	-0.095
O10	0.000	2.822	0.095
O11	-2.444	-1.411	0.095
O12	2.444	-1.411	0.095
H13	-1.251	0.722	1.342
H14	0.000	-1.445	1.342
H15	1.251	0.722	1.342
H16	0.000	1.445	-1.342
H17	-1.251	-0.722	-1.342
H18	1.251	-0.722	-1.342
H19	-2.510	1.449	-1.053
H20	0.000	-2.898	-1.053
H21	2.510	1.449	-1.053
H22	0.000	2.898	1.053
H23	-2.510	-1.449	1.053
H24	2.510	-1.449	1.053

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		2.5197	2.5197	1.5342	1.5342	2.9500	1.4085	3.7815	3.7815	2.4488	2.4488	4.2793	1.0980	2.7406	2.7406	2.1482	2.1482	3.3046	1.9405	4.0514	4.0514	2.6372	2.6372	4.4275
C2	2.5197		2.5197	2.9500	1.5342	1.5342	3.7815	1.4085	3.7815	4.2793	2.4488	2.4488	2.7406	1.0980	2.7406	3.3046	2.1482	2.1482	4.0514	1.9405	4.0514	4.4275	2.6372	2.6372
C3	2.5197	2.5197		1.5342	2.9500	1.5342	3.7815	3.7815	1.4085	2.4488	4.2793	2.4488	2.7406	2.7406	1.0980	2.1482	3.3046	2.1482	4.0514	4.0514	1.9405	2.6372	4.4275	2.6372
C4	1.5342	2.9500	1.5342		2.5197	2.5197	2.4488	4.2793	2.4488	1.4085	3.7815	3.7815	2.1482	3.3046	2.1482	1.0980	2.7406	2.7406	2.6372	4.4275	2.6372	1.9405	4.0514	4.0514
C5	1.5342	1.5342	2.9500	2.5197		2.5197	2.4488	2.4488	4.2793	3.7815	1.4085	3.7815	2.1482	2.1482	3.3046	2.7406	1.0980	2.7406	2.6372	2.6372	4.4275	4.0514	1.9405	4.0514
C6	2.9500	1.5342	1.5342	2.5197	2.5197		4.2793	2.4488	2.4488	3.7815	3.7815	1.4085	3.3046	2.1482	2.1482	2.7406	2.7406	1.0980	4.4275	2.6372	2.6372	4.0514	4.0514	1.9405
O7	1.4085	3.7815	3.7815	2.4488	2.4488	4.2793		4.8878	4.8878	2.8283	2.8283	5.6471	1.9900	4.0238	4.0238	2.7437	2.7437	4.4452	0.9616	5.0458	5.0458	3.0826	3.0826	5.8342
O8	3.7815	1.4085	3.7815	4.2793	2.4488	2.4488	4.8878		4.8878	5.6471	2.8283	2.8283	4.0238	1.9900	4.0238	4.4452	2.7437	2.7437	5.0458	0.9616	5.0458	5.8342	3.0826	3.0826
O9	3.7815	3.7815	1.4085	2.4488	4.2793	2.4488	4.8878	4.8878		2.8283	5.6471	2.8283	4.0238	4.0238	1.9900	2.7437	4.4452	2.7437	5.0458	5.0458	0.9616	3.0826	5.8342	3.0826
O10	2.4488	4.2793	2.4488	1.4085	3.7815	3.7815	2.8283	5.6471	2.8283		4.8878	4.8878	2.7437	4.4452	2.7437	1.9900	4.0238	4.0238	3.0826	5.8342	3.0826	0.9616	5.0458	5.0458
O11	2.4488	2.4488	4.2793	3.7815	1.4085	3.7815	2.8283	2.8283	5.6471	4.8878		4.8878	2.7437	2.7437	4.4452	4.0238	1.9900	4.0238	3.0826	3.0826	5.8342	5.0458	0.9616	5.0458
O12	4.2793	2.4488	2.4488	3.7815	3.7815	1.4085	5.6471	2.8283	2.8283	4.8878	4.8878		4.4452	2.7437	2.7437	4.0238	4.0238	1.9900	5.8342	3.0826	3.0826	5.0458	5.0458	0.9616
H13	1.0980	2.7406	2.7406	2.1482	2.1482	3.3046	1.9900	4.0238	4.0238	2.7437	2.7437	4.4452		2.5024	2.5024	3.0474	3.0474	3.9432	2.8014	4.5177	4.5177	2.5263	2.5263	4.3524
H14	2.7406	1.0980	2.7406	3.3046	2.1482	2.1482	4.0238	1.9900	4.0238	4.4452	2.7437	2.7437	2.5024		2.5024	3.9432	3.0474	3.0474	4.5177	2.8014	4.5177	4.3524	2.5263	2.5263
H15	2.7406	2.7406	1.0980	2.1482	3.3046	2.1482	4.0238	4.0238	1.9900	2.7437	4.4452	2.7437	2.5024	2.5024		3.0474	3.9432	3.0474	4.5177	4.5177	2.8014	2.5263	4.3524	2.5263
H16	2.1482	3.3046	2.1482	1.0980	2.7406	2.7406	2.7437	4.4452	2.7437	1.9900	4.0238	4.0238	3.0474	3.9432	3.0474		2.5024	2.5024	2.5263	4.3524	2.5263	2.8014	4.5177	4.5177
H17	2.1482	2.1482	3.3046	2.7406	1.0980	2.7406	2.7437	2.7437	4.4452	4.0238	1.9900	4.0238	3.0474	3.0474	3.9432	2.5024		2.5024	2.5263	2.5263	4.3524	4.5177	2.8014	4.5177
H18	3.3046	2.1482	2.1482	2.7406	2.7406	1.0980	4.4452	2.7437	2.7437	4.0238	4.0238	1.9900	3.9432	3.0474	3.0474	2.5024	2.5024		4.3524	2.5263	2.5263	4.5177	4.5177	2.8014
H19	1.9405	4.0514	4.0514	2.6372	2.6372	4.4275	0.9616	5.0458	5.0458	3.0826	3.0826	5.8342	2.8014	4.5177	4.5177	2.5263	2.5263	4.3524		5.0197	5.0197	3.5830	3.5830	6.1672
H20	4.0514	1.9405	4.0514	4.4275	2.6372	2.6372	5.0458	0.9616	5.0458	5.8342	3.0826	3.0826	4.5177	2.8014	4.5177	4.3524	2.5263	2.5263	5.0197		5.0197	6.1672	3.5830	3.5830
H21	4.0514	4.0514	1.9405	2.6372	4.4275	2.6372	5.0458	5.0458	0.9616	3.0826	5.8342	3.0826	4.5177	4.5177	2.8014	2.5263	4.3524	2.5263	5.0197	5.0197		3.5830	6.1672	3.5830
H22	2.6372	4.4275	2.6372	1.9405	4.0514	4.0514	3.0826	5.8342	3.0826	0.9616	5.0458	5.0458	2.5263	4.3524	2.5263	2.8014	4.5177	4.5177	3.5830	6.1672	3.5830		5.0197	5.0197
H23	2.6372	2.6372	4.4275	4.0514	1.9405	4.0514	3.0826	3.0826	5.8342	5.0458	0.9616	5.0458	2.5263	2.5263	4.3524	4.5177	2.8014	4.5177	3.5830	3.5830	6.1672	5.0197		5.0197
H24	4.4275	2.6372	2.6372	4.0514	4.0514	1.9405	5.8342	3.0826	3.0826	5.0458	5.0458	0.9616	4.3524	2.5263	2.5263	4.5177	4.5177	2.8014	6.1672	3.5830	3.5830	5.0197	5.0197

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.406	C1	C4	O10	112.574
C1	C4	H16	108.259	C1	C5	C2	110.406
C1	C5	O11	112.574	C1	C5	H17	108.259
C1	O7	H19	108.446	C2	C5	O11	112.574
C2	C5	H17	108.259	C2	C6	C3	110.406
C2	C6	O12	112.574	C2	C6	H18	108.259
C2	O8	H20	108.446	C3	C4	O10	112.574
C3	C4	H16	108.259	C3	C6	O12	112.574
C3	C6	H18	108.259	C3	O9	H21	108.446
C4	C1	C5	110.406	C4	C1	O7	112.574
C4	C1	H13	108.259	C4	C3	C6	110.406
C4	C3	O9	112.574	C4	C3	H15	108.259
C4	O10	H22	108.446	C5	C1	O7	112.574
C5	C1	H13	108.259	C5	C2	C6	110.406
C5	C2	O8	112.574	C5	C2	H14	108.259
C5	O11	H23	108.446	C6	C2	O8	112.574
C6	C2	H14	108.259	C6	C3	O9	112.574
C6	C3	H15	108.259	C6	O12	H24	108.446
O7	C1	H13	104.425	O8	C2	H14	104.425
O9	C3	H15	104.425	O10	C4	H16	104.425
O11	C5	H17	104.425	O12	C6	H18	104.425

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: CCD/TZVP

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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All results from a given calculation for C6H12O6 (Inositol)

using model chemistry: CCD/TZVP

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)