CCCBDB calculation results Page

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

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-685.403427
Energy at 298.15K
HF Energy	-683.372918
Nuclear repulsion energy	826.404785

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 QCISD/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at QCISD/cc-pVDZ

A	B	C
0.03263	0.03263	0.01708

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.266	0.731	0.242
C2	0.000	-1.462	0.242
C3	1.266	0.731	0.242
C4	0.000	1.462	-0.242
C5	-1.266	-0.731	-0.242
C6	1.266	-0.731	-0.242
O7	-2.453	1.416	-0.096
O8	0.000	-2.833	-0.096
O9	2.453	1.416	-0.096
O10	0.000	2.833	0.096
O11	-2.453	-1.416	0.096
O12	2.453	-1.416	0.096
H13	-1.257	0.726	1.354
H14	0.000	-1.451	1.354
H15	1.257	0.726	1.354
H16	0.000	1.451	-1.354
H17	-1.257	-0.726	-1.354
H18	1.257	-0.726	-1.354
H19	-2.500	1.443	-1.062
H20	0.000	-2.887	-1.062
H21	2.500	1.443	-1.062
H22	0.000	2.887	1.062
H23	-2.500	-1.443	1.062
H24	2.500	-1.443	1.062

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		2.5327	2.5327	1.5406	1.5406	2.9645	1.4114	3.7971	3.7971	2.4579	2.4579	4.2974	1.1117	2.7570	2.7570	2.1612	2.1612	3.3221	1.9311	4.0487	4.0487	2.6307	2.6307	4.4253
C2	2.5327		2.5327	2.9645	1.5406	1.5406	3.7971	1.4114	3.7971	4.2974	2.4579	2.4579	2.7570	1.1117	2.7570	3.3221	2.1612	2.1612	4.0487	1.9311	4.0487	4.4253	2.6307	2.6307
C3	2.5327	2.5327		1.5406	2.9645	1.5406	3.7971	3.7971	1.4114	2.4579	4.2974	2.4579	2.7570	2.7570	1.1117	2.1612	3.3221	2.1612	4.0487	4.0487	1.9311	2.6307	4.4253	2.6307
C4	1.5406	2.9645	1.5406		2.5327	2.5327	2.4579	4.2974	2.4579	1.4114	3.7971	3.7971	2.1612	3.3221	2.1612	1.1117	2.7570	2.7570	2.6307	4.4253	2.6307	1.9311	4.0487	4.0487
C5	1.5406	1.5406	2.9645	2.5327		2.5327	2.4579	2.4579	4.2974	3.7971	1.4114	3.7971	2.1612	2.1612	3.3221	2.7570	1.1117	2.7570	2.6307	2.6307	4.4253	4.0487	1.9311	4.0487
C6	2.9645	1.5406	1.5406	2.5327	2.5327		4.2974	2.4579	2.4579	3.7971	3.7971	1.4114	3.3221	2.1612	2.1612	2.7570	2.7570	1.1117	4.4253	2.6307	2.6307	4.0487	4.0487	1.9311
O7	1.4114	3.7971	3.7971	2.4579	2.4579	4.2974		4.9062	4.9062	2.8390	2.8390	5.6684	2.0027	4.0424	4.0424	2.7572	2.7572	4.4646	0.9672	5.0463	5.0463	3.0853	3.0853	5.8351
O8	3.7971	1.4114	3.7971	4.2974	2.4579	2.4579	4.9062		4.9062	5.6684	2.8390	2.8390	4.0424	2.0027	4.0424	4.4646	2.7572	2.7572	5.0463	0.9672	5.0463	5.8351	3.0853	3.0853
O9	3.7971	3.7971	1.4114	2.4579	4.2974	2.4579	4.9062	4.9062		2.8390	5.6684	2.8390	4.0424	4.0424	2.0027	2.7572	4.4646	2.7572	5.0463	5.0463	0.9672	3.0853	5.8351	3.0853
O10	2.4579	4.2974	2.4579	1.4114	3.7971	3.7971	2.8390	5.6684	2.8390		4.9062	4.9062	2.7572	4.4646	2.7572	2.0027	4.0424	4.0424	3.0853	5.8351	3.0853	0.9672	5.0463	5.0463
O11	2.4579	2.4579	4.2974	3.7971	1.4114	3.7971	2.8390	2.8390	5.6684	4.9062		4.9062	2.7572	2.7572	4.4646	4.0424	2.0027	4.0424	3.0853	3.0853	5.8351	5.0463	0.9672	5.0463
O12	4.2974	2.4579	2.4579	3.7971	3.7971	1.4114	5.6684	2.8390	2.8390	4.9062	4.9062		4.4646	2.7572	2.7572	4.0424	4.0424	2.0027	5.8351	3.0853	3.0853	5.0463	5.0463	0.9672
H13	1.1117	2.7570	2.7570	2.1612	2.1612	3.3221	2.0027	4.0424	4.0424	2.7572	2.7572	4.4646		2.5133	2.5133	3.0724	3.0724	3.9694	2.8100	4.5234	4.5234	2.5169	2.5169	4.3475
H14	2.7570	1.1117	2.7570	3.3221	2.1612	2.1612	4.0424	2.0027	4.0424	4.4646	2.7572	2.7572	2.5133		2.5133	3.9694	3.0724	3.0724	4.5234	2.8100	4.5234	4.3475	2.5169	2.5169
H15	2.7570	2.7570	1.1117	2.1612	3.3221	2.1612	4.0424	4.0424	2.0027	2.7572	4.4646	2.7572	2.5133	2.5133		3.0724	3.9694	3.0724	4.5234	4.5234	2.8100	2.5169	4.3475	2.5169
H16	2.1612	3.3221	2.1612	1.1117	2.7570	2.7570	2.7572	4.4646	2.7572	2.0027	4.0424	4.0424	3.0724	3.9694	3.0724		2.5133	2.5133	2.5169	4.3475	2.5169	2.8100	4.5234	4.5234
H17	2.1612	2.1612	3.3221	2.7570	1.1117	2.7570	2.7572	2.7572	4.4646	4.0424	2.0027	4.0424	3.0724	3.0724	3.9694	2.5133		2.5133	2.5169	2.5169	4.3475	4.5234	2.8100	4.5234
H18	3.3221	2.1612	2.1612	2.7570	2.7570	1.1117	4.4646	2.7572	2.7572	4.0424	4.0424	2.0027	3.9694	3.0724	3.0724	2.5133	2.5133		4.3475	2.5169	2.5169	4.5234	4.5234	2.8100
H19	1.9311	4.0487	4.0487	2.6307	2.6307	4.4253	0.9672	5.0463	5.0463	3.0853	3.0853	5.8351	2.8100	4.5234	4.5234	2.5169	2.5169	4.3475		4.9997	4.9997	3.5833	3.5833	6.1512
H20	4.0487	1.9311	4.0487	4.4253	2.6307	2.6307	5.0463	0.9672	5.0463	5.8351	3.0853	3.0853	4.5234	2.8100	4.5234	4.3475	2.5169	2.5169	4.9997		4.9997	6.1512	3.5833	3.5833
H21	4.0487	4.0487	1.9311	2.6307	4.4253	2.6307	5.0463	5.0463	0.9672	3.0853	5.8351	3.0853	4.5234	4.5234	2.8100	2.5169	4.3475	2.5169	4.9997	4.9997		3.5833	6.1512	3.5833
H22	2.6307	4.4253	2.6307	1.9311	4.0487	4.0487	3.0853	5.8351	3.0853	0.9672	5.0463	5.0463	2.5169	4.3475	2.5169	2.8100	4.5234	4.5234	3.5833	6.1512	3.5833		4.9997	4.9997
H23	2.6307	2.6307	4.4253	4.0487	1.9311	4.0487	3.0853	3.0853	5.8351	5.0463	0.9672	5.0463	2.5169	2.5169	4.3475	4.5234	2.8100	4.5234	3.5833	3.5833	6.1512	4.9997		4.9997
H24	4.4253	2.6307	2.6307	4.0487	4.0487	1.9311	5.8351	3.0853	3.0853	5.0463	5.0463	0.9672	4.3475	2.5169	2.5169	4.5234	4.5234	2.8100	6.1512	3.5833	3.5833	4.9997	4.9997

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.573	C1	C4	O10	112.663
C1	C4	H16	108.055	C1	C5	C2	110.572
C1	C5	O11	112.663	C1	C5	H17	108.055
C1	O7	H19	107.068	C2	C5	O11	112.663
C2	C5	H17	108.055	C2	C6	C3	110.572
C2	C6	O12	112.663	C2	C6	H18	108.055
C2	O8	H20	107.068	C3	C4	O10	112.663
C3	C4	H16	108.055	C3	C6	O12	112.663
C3	C6	H18	108.055	C3	O9	H21	107.068
C4	C1	C5	110.572	C4	C1	O7	112.663
C4	C1	H13	108.055	C4	C3	C6	110.572
C4	C3	O9	112.663	C4	C3	H15	108.055
C4	O10	H22	107.068	C5	C1	O7	112.663
C5	C1	H13	108.055	C5	C2	C6	110.573
C5	C2	O8	112.663	C5	C2	H14	108.055
C5	O11	H23	107.068	C6	C2	O8	112.663
C6	C2	H14	108.055	C6	C3	O9	112.663
C6	C3	H15	108.055	C6	O12	H24	107.068
O7	C1	H13	104.447	O8	C2	H14	104.447
O9	C3	H15	104.447	O10	C4	H16	104.447
O11	C5	H17	104.447	O12	C6	H18	104.447

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: QCISD/cc-pVDZ

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: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)