CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-685.751266
Energy at 298.15K
HF Energy	-683.390062
Nuclear repulsion energy	830.381693

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/6-31G(2df,p)

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

A	B	C
0.03295	0.03295	0.01724

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

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

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.260	0.727	0.245
C2	0.000	-1.455	0.245
C3	1.260	0.727	0.245
C4	0.000	1.455	-0.245
C5	-1.260	-0.727	-0.245
C6	1.260	-0.727	-0.245
O7	-2.441	1.409	-0.090
O8	0.000	-2.819	-0.090
O9	2.441	1.409	-0.090
O10	0.000	2.819	0.090
O11	-2.441	-1.409	0.090
O12	2.441	-1.409	0.090
H13	-1.247	0.720	1.345
H14	0.000	-1.440	1.345
H15	1.247	0.720	1.345
H16	0.000	1.440	-1.345
H17	-1.247	-0.720	-1.345
H18	1.247	-0.720	-1.345
H19	-2.504	1.446	-1.046
H20	0.000	-2.891	-1.046
H21	2.504	1.446	-1.046
H22	0.000	2.891	1.046
H23	-2.504	-1.446	1.046
H24	2.504	-1.446	1.046

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		2.5193	2.5193	1.5347	1.5347	2.9500	1.4046	3.7780	3.7780	2.4465	2.4465	4.2761	1.1006	2.7378	2.7378	2.1502	2.1502	3.3027	1.9318	4.0434	4.0434	2.6292	2.6292	4.4192
C2	2.5193		2.5193	2.9500	1.5347	1.5347	3.7780	1.4046	3.7780	4.2761	2.4465	2.4465	2.7378	1.1006	2.7378	3.3027	2.1502	2.1502	4.0434	1.9318	4.0434	4.4192	2.6292	2.6292
C3	2.5193	2.5193		1.5347	2.9500	1.5347	3.7780	3.7780	1.4046	2.4465	4.2761	2.4465	2.7378	2.7378	1.1006	2.1502	3.3027	2.1502	4.0434	4.0434	1.9318	2.6292	4.4192	2.6292
C4	1.5347	2.9500	1.5347		2.5193	2.5193	2.4465	4.2761	2.4465	1.4046	3.7780	3.7780	2.1502	3.3027	2.1502	1.1006	2.7378	2.7378	2.6292	4.4192	2.6292	1.9318	4.0434	4.0434
C5	1.5347	1.5347	2.9500	2.5193		2.5193	2.4465	2.4465	4.2761	3.7780	1.4046	3.7780	2.1502	2.1502	3.3027	2.7378	1.1006	2.7378	2.6292	2.6292	4.4192	4.0434	1.9318	4.0434
C6	2.9500	1.5347	1.5347	2.5193	2.5193		4.2761	2.4465	2.4465	3.7780	3.7780	1.4046	3.3027	2.1502	2.1502	2.7378	2.7378	1.1006	4.4192	2.6292	2.6292	4.0434	4.0434	1.9318
O7	1.4046	3.7780	3.7780	2.4465	2.4465	4.2761		4.8823	4.8823	2.8245	2.8245	5.6404	1.9898	4.0172	4.0172	2.7454	2.7454	4.4402	0.9597	5.0370	5.0370	3.0734	3.0734	5.8220
O8	3.7780	1.4046	3.7780	4.2761	2.4465	2.4465	4.8823		4.8823	5.6404	2.8245	2.8245	4.0172	1.9898	4.0172	4.4402	2.7454	2.7454	5.0370	0.9597	5.0370	5.8220	3.0734	3.0734
O9	3.7780	3.7780	1.4046	2.4465	4.2761	2.4465	4.8823	4.8823		2.8245	5.6404	2.8245	4.0172	4.0172	1.9898	2.7454	4.4402	2.7454	5.0370	5.0370	0.9597	3.0734	5.8220	3.0734
O10	2.4465	4.2761	2.4465	1.4046	3.7780	3.7780	2.8245	5.6404	2.8245		4.8823	4.8823	2.7454	4.4402	2.7454	1.9898	4.0172	4.0172	3.0734	5.8220	3.0734	0.9597	5.0370	5.0370
O11	2.4465	2.4465	4.2761	3.7780	1.4046	3.7780	2.8245	2.8245	5.6404	4.8823		4.8823	2.7454	2.7454	4.4402	4.0172	1.9898	4.0172	3.0734	3.0734	5.8220	5.0370	0.9597	5.0370
O12	4.2761	2.4465	2.4465	3.7780	3.7780	1.4046	5.6404	2.8245	2.8245	4.8823	4.8823		4.4402	2.7454	2.7454	4.0172	4.0172	1.9898	5.8220	3.0734	3.0734	5.0370	5.0370	0.9597
H13	1.1006	2.7378	2.7378	2.1502	2.1502	3.3027	1.9898	4.0172	4.0172	2.7454	2.7454	4.4402		2.4945	2.4945	3.0518	3.0518	3.9415	2.7976	4.5076	4.5076	2.5218	2.5218	4.3418
H14	2.7378	1.1006	2.7378	3.3027	2.1502	2.1502	4.0172	1.9898	4.0172	4.4402	2.7454	2.7454	2.4945		2.4945	3.9415	3.0518	3.0518	4.5076	2.7976	4.5076	4.3418	2.5218	2.5218
H15	2.7378	2.7378	1.1006	2.1502	3.3027	2.1502	4.0172	4.0172	1.9898	2.7454	4.4402	2.7454	2.4945	2.4945		3.0518	3.9415	3.0518	4.5076	4.5076	2.7976	2.5218	4.3418	2.5218
H16	2.1502	3.3027	2.1502	1.1006	2.7378	2.7378	2.7454	4.4402	2.7454	1.9898	4.0172	4.0172	3.0518	3.9415	3.0518		2.4945	2.4945	2.5218	4.3418	2.5218	2.7976	4.5076	4.5076
H17	2.1502	2.1502	3.3027	2.7378	1.1006	2.7378	2.7454	2.7454	4.4402	4.0172	1.9898	4.0172	3.0518	3.0518	3.9415	2.4945		2.4945	2.5218	2.5218	4.3418	4.5076	2.7976	4.5076
H18	3.3027	2.1502	2.1502	2.7378	2.7378	1.1006	4.4402	2.7454	2.7454	4.0172	4.0172	1.9898	3.9415	3.0518	3.0518	2.4945	2.4945		4.3418	2.5218	2.5218	4.5076	4.5076	2.7976
H19	1.9318	4.0434	4.0434	2.6292	2.6292	4.4192	0.9597	5.0370	5.0370	3.0734	3.0734	5.8220	2.7976	4.5076	4.5076	2.5218	2.5218	4.3418		5.0080	5.0080	3.5694	3.5694	6.1498
H20	4.0434	1.9318	4.0434	4.4192	2.6292	2.6292	5.0370	0.9597	5.0370	5.8220	3.0734	3.0734	4.5076	2.7976	4.5076	4.3418	2.5218	2.5218	5.0080		5.0080	6.1498	3.5694	3.5694
H21	4.0434	4.0434	1.9318	2.6292	4.4192	2.6292	5.0370	5.0370	0.9597	3.0734	5.8220	3.0734	4.5076	4.5076	2.7976	2.5218	4.3418	2.5218	5.0080	5.0080		3.5694	6.1498	3.5694
H22	2.6292	4.4192	2.6292	1.9318	4.0434	4.0434	3.0734	5.8220	3.0734	0.9597	5.0370	5.0370	2.5218	4.3418	2.5218	2.7976	4.5076	4.5076	3.5694	6.1498	3.5694		5.0080	5.0080
H23	2.6292	2.6292	4.4192	4.0434	1.9318	4.0434	3.0734	3.0734	5.8220	5.0370	0.9597	5.0370	2.5218	2.5218	4.3418	4.5076	2.7976	4.5076	3.5694	3.5694	6.1498	5.0080		5.0080
H24	4.4192	2.6292	2.6292	4.0434	4.0434	1.9318	5.8220	3.0734	3.0734	5.0370	5.0370	0.9597	4.3418	2.5218	2.5218	4.5076	4.5076	2.7976	6.1498	3.5694	3.5694	5.0080	5.0080

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.325	C1	C4	O10	112.601
C1	C4	H16	108.228	C1	C5	C2	110.325
C1	C5	O11	112.601	C1	C5	H17	108.228
C1	O7	H19	108.108	C2	C5	O11	112.602
C2	C5	H17	108.228	C2	C6	C3	110.325
C2	C6	O12	112.602	C2	C6	H18	108.228
C2	O8	H20	108.108	C3	C4	O10	112.601
C3	C4	H16	108.228	C3	C6	O12	112.601
C3	C6	H18	108.228	C3	O9	H21	108.108
C4	C1	C5	110.325	C4	C1	O7	112.602
C4	C1	H13	108.228	C4	C3	C6	110.325
C4	C3	O9	112.602	C4	C3	H15	108.228
C4	O10	H22	108.108	C5	C1	O7	112.601
C5	C1	H13	108.228	C5	C2	C6	110.325
C5	C2	O8	112.601	C5	C2	H14	108.228
C5	O11	H23	108.108	C6	C2	O8	112.601
C6	C2	H14	108.228	C6	C3	O9	112.601
C6	C3	H15	108.228	C6	O12	H24	108.108
O7	C1	H13	104.519	O8	C2	H14	104.519
O9	C3	H15	104.519	O10	C4	H16	104.519
O11	C5	H17	104.519	O12	C6	H18	104.519

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

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

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

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)