CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-686.443808
Energy at 298.15K
HF Energy	-686.443808
Nuclear repulsion energy	829.476772

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3790	3604	0.00
2	A_1g	3016	2869	0.00
3	A_1g	1467	1396	0.00
4	A_1g	1363	1296	0.00
5	A_1g	1227	1167	0.00
6	A_1g	1022	971	0.00
7	A_1g	452	430	0.00
8	A_1g	124	118	0.00
9	A_1u	1349	1283	0.00
10	A_1u	1042	991	0.00
11	A_1u	322	306	0.00
12	A_1u	97i	92i	0.00
13	A_2g	1176	1119	0.00
14	A_2g	648	617	0.00
15	A_2g	72i	68i	0.00
16	A_2u	3788	3603	81.69
17	A_2u	3047	2898	194.44
18	A_2u	1466	1394	27.42
19	A_2u	1307	1243	0.32
20	A_2u	1161	1105	26.70
21	A_2u	584	555	0.39
22	A_2u	232	220	24.20
23	E_g	3788	3602	0.00
23	E_g	3788	3602	0.00
24	E_g	3023	2874	0.00
24	E_g	3022	2874	0.00
25	E_g	1445	1374	0.00
25	E_g	1445	1374	0.00
26	E_g	1406	1337	0.00
26	E_g	1406	1337	0.00
27	E_g	1225	1165	0.00
27	E_g	1225	1165	0.00
28	E_g	1171	1114	0.00
28	E_g	1171	1114	0.00
29	E_g	1040	989	0.00
29	E_g	1040	989	0.00
30	E_g	414	394	0.00
30	E_g	414	394	0.00
31	E_g	377	358	0.00
31	E_g	377	358	0.00
32	E_g	293	278	0.00
32	E_g	293	278	0.00
33	E_g	38i	36i	0.00
33	E_g	38i	36i	0.00
34	E_u	3789	3603	19.80
34	E_u	3789	3603	19.81
35	E_u	3010	2862	0.58
35	E_u	3010	2862	0.59
36	E_u	1445	1374	143.08
36	E_u	1445	1374	143.05
37	E_u	1383	1315	51.09
37	E_u	1383	1315	51.08
38	E_u	1211	1152	194.45
38	E_u	1211	1152	194.38
39	E_u	1177	1119	36.41
39	E_u	1177	1119	36.48
40	E_u	1011	961	242.61
40	E_u	1011	961	242.65
41	E_u	636	605	5.04
41	E_u	636	605	5.04
42	E_u	315	300	85.71
42	E_u	315	300	85.75
43	E_u	143	136	286.91
43	E_u	143	136	286.83
44	E_u	70	67	19.89
44	E_u	70	67	19.91

Unscaled Zero Point Vibrational Energy (zpe) 42540.5 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 40456.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G*

A	B	C
0.03288	0.03288	0.01718

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.261	0.728	0.246
C2	0.000	-1.456	0.246
C3	1.261	0.728	0.246
C4	0.000	1.456	-0.246
C5	-1.261	-0.728	-0.246
C6	1.261	-0.728	-0.246
O7	-2.444	1.411	-0.066
O8	0.000	-2.823	-0.066
O9	2.444	1.411	-0.066
O10	0.000	2.823	0.066
O11	-2.444	-1.411	0.066
O12	2.444	-1.411	0.066
H13	-1.238	0.715	1.348
H14	0.000	-1.430	1.348
H15	1.238	0.715	1.348
H16	0.000	1.430	-1.348
H17	-1.238	-0.715	-1.348
H18	1.238	-0.715	-1.348
H19	-2.523	1.457	-1.029
H20	0.000	-2.914	-1.029
H21	2.523	1.457	-1.029
H22	0.000	2.914	1.029
H23	-2.523	-1.457	1.029
H24	2.523	-1.457	1.029

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		2.5224	2.5224	1.5371	1.5371	2.9538	1.4015	3.7810	3.7810	2.4514	2.4514	4.2827	1.1030	2.7320	2.7320	2.1506	2.1506	3.2973	1.9367	4.0597	4.0597	2.6423	2.6423	4.4399
C2	2.5224		2.5224	2.9538	1.5371	1.5371	3.7810	1.4015	3.7810	4.2827	2.4514	2.4514	2.7320	1.1030	2.7320	3.2973	2.1506	2.1506	4.0597	1.9367	4.0597	4.4399	2.6423	2.6423
C3	2.5224	2.5224		1.5371	2.9538	1.5371	3.7810	3.7810	1.4015	2.4514	4.2827	2.4514	2.7320	2.7320	1.1030	2.1506	3.2973	2.1506	4.0597	4.0597	1.9367	2.6423	4.4399	2.6423
C4	1.5371	2.9538	1.5371		2.5224	2.5224	2.4514	4.2827	2.4514	1.4015	3.7810	3.7810	2.1506	3.2973	2.1506	1.1030	2.7320	2.7320	2.6423	4.4399	2.6423	1.9367	4.0597	4.0597
C5	1.5371	1.5371	2.9538	2.5224		2.5224	2.4514	2.4514	4.2827	3.7810	1.4015	3.7810	2.1506	2.1506	3.2973	2.7320	1.1030	2.7320	2.6423	2.6423	4.4399	4.0597	1.9367	4.0597
C6	2.9538	1.5371	1.5371	2.5224	2.5224		4.2827	2.4514	2.4514	3.7810	3.7810	1.4015	3.2973	2.1506	2.1506	2.7320	2.7320	1.1030	4.4399	2.6423	2.6423	4.0597	4.0597	1.9367
O7	1.4015	3.7810	3.7810	2.4514	2.4514	4.2827		4.8889	4.8889	2.8257	2.8257	5.6467	1.9852	4.0061	4.0061	2.7604	2.7604	4.4416	0.9675	5.0606	5.0606	3.0714	3.0714	5.8401
O8	3.7810	1.4015	3.7810	4.2827	2.4514	2.4514	4.8889		4.8889	5.6467	2.8257	2.8257	4.0061	1.9852	4.0061	4.4416	2.7604	2.7604	5.0606	0.9675	5.0606	5.8401	3.0714	3.0714
O9	3.7810	3.7810	1.4015	2.4514	4.2827	2.4514	4.8889	4.8889		2.8257	5.6467	2.8257	4.0061	4.0061	1.9852	2.7604	4.4416	2.7604	5.0606	5.0606	0.9675	3.0714	5.8401	3.0714
O10	2.4514	4.2827	2.4514	1.4015	3.7810	3.7810	2.8257	5.6467	2.8257		4.8889	4.8889	2.7604	4.4416	2.7604	1.9852	4.0061	4.0061	3.0714	5.8401	3.0714	0.9675	5.0606	5.0606
O11	2.4514	2.4514	4.2827	3.7810	1.4015	3.7810	2.8257	2.8257	5.6467	4.8889		4.8889	2.7604	2.7604	4.4416	4.0061	1.9852	4.0061	3.0714	3.0714	5.8401	5.0606	0.9675	5.0606
O12	4.2827	2.4514	2.4514	3.7810	3.7810	1.4015	5.6467	2.8257	2.8257	4.8889	4.8889		4.4416	2.7604	2.7604	4.0061	4.0061	1.9852	5.8401	3.0714	3.0714	5.0606	5.0606	0.9675
H13	1.1030	2.7320	2.7320	2.1506	2.1506	3.2973	1.9852	4.0061	4.0061	2.7604	2.7604	4.4416		2.4767	2.4767	3.0526	3.0526	3.9310	2.8029	4.5118	4.5118	2.5437	2.5437	4.3555
H14	2.7320	1.1030	2.7320	3.2973	2.1506	2.1506	4.0061	1.9852	4.0061	4.4416	2.7604	2.7604	2.4767		2.4767	3.9310	3.0526	3.0526	4.5118	2.8029	4.5118	4.3555	2.5437	2.5437
H15	2.7320	2.7320	1.1030	2.1506	3.2973	2.1506	4.0061	4.0061	1.9852	2.7604	4.4416	2.7604	2.4767	2.4767		3.0526	3.9310	3.0526	4.5118	4.5118	2.8029	2.5437	4.3555	2.5437
H16	2.1506	3.2973	2.1506	1.1030	2.7320	2.7320	2.7604	4.4416	2.7604	1.9852	4.0061	4.0061	3.0526	3.9310	3.0526		2.4767	2.4767	2.5437	4.3555	2.5437	2.8029	4.5118	4.5118
H17	2.1506	2.1506	3.2973	2.7320	1.1030	2.7320	2.7604	2.7604	4.4416	4.0061	1.9852	4.0061	3.0526	3.0526	3.9310	2.4767		2.4767	2.5437	2.5437	4.3555	4.5118	2.8029	4.5118
H18	3.2973	2.1506	2.1506	2.7320	2.7320	1.1030	4.4416	2.7604	2.7604	4.0061	4.0061	1.9852	3.9310	3.0526	3.0526	2.4767	2.4767		4.3555	2.5437	2.5437	4.5118	4.5118	2.8029
H19	1.9367	4.0597	4.0597	2.6423	2.6423	4.4399	0.9675	5.0606	5.0606	3.0714	3.0714	5.8401	2.8029	4.5118	4.5118	2.5437	2.5437	4.3555		5.0470	5.0470	3.5678	3.5678	6.1807
H20	4.0597	1.9367	4.0597	4.4399	2.6423	2.6423	5.0606	0.9675	5.0606	5.8401	3.0714	3.0714	4.5118	2.8029	4.5118	4.3555	2.5437	2.5437	5.0470		5.0470	6.1807	3.5678	3.5678
H21	4.0597	4.0597	1.9367	2.6423	4.4399	2.6423	5.0606	5.0606	0.9675	3.0714	5.8401	3.0714	4.5118	4.5118	2.8029	2.5437	4.3555	2.5437	5.0470	5.0470		3.5678	6.1807	3.5678
H22	2.6423	4.4399	2.6423	1.9367	4.0597	4.0597	3.0714	5.8401	3.0714	0.9675	5.0606	5.0606	2.5437	4.3555	2.5437	2.8029	4.5118	4.5118	3.5678	6.1807	3.5678		5.0470	5.0470
H23	2.6423	2.6423	4.4399	4.0597	1.9367	4.0597	3.0714	3.0714	5.8401	5.0606	0.9675	5.0606	2.5437	2.5437	4.3555	4.5118	2.8029	4.5118	3.5678	3.5678	6.1807	5.0470		5.0470
H24	4.4399	2.6423	2.6423	4.0597	4.0597	1.9367	5.8401	3.0714	3.0714	5.0606	5.0606	0.9675	4.3555	2.5437	2.5437	4.5118	4.5118	2.8029	6.1807	3.5678	3.5678	5.0470	5.0470

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.276	C1	C4	O10	112.993
C1	C4	H16	107.965	C1	C5	C2	110.276
C1	C5	O11	112.993	C1	C5	H17	107.965
C1	O7	H19	108.279	C2	C5	O11	112.993
C2	C5	H17	107.965	C2	C6	C3	110.276
C2	C6	O12	112.993	C2	C6	H18	107.965
C2	O8	H20	108.279	C3	C4	O10	112.993
C3	C4	H16	107.965	C3	C6	O12	112.993
C3	C6	H18	107.965	C3	O9	H21	108.279
C4	C1	C5	110.276	C4	C1	O7	112.993
C4	C1	H13	107.965	C4	C3	C6	110.276
C4	C3	O9	112.993	C4	C3	H15	107.965
C4	O10	H22	108.279	C5	C1	O7	112.993
C5	C1	H13	107.965	C5	C2	C6	110.276
C5	C2	O8	112.993	C5	C2	H14	107.965
C5	O11	H23	108.279	C6	C2	O8	112.993
C6	C2	H14	107.965	C6	C3	O9	112.993
C6	C3	H15	107.965	C6	O12	H24	108.279
O7	C1	H13	104.235	O8	C2	H14	104.235
O9	C3	H15	104.235	O10	C4	H16	104.235
O11	C5	H17	104.235	O12	C6	H18	104.235

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.061
2	C	0.061
3	C	0.061
4	C	0.061
5	C	0.061
6	C	0.061
7	O	-0.608
8	O	-0.608
9	O	-0.608
10	O	-0.608
11	O	-0.608
12	O	-0.608
13	H	0.141
14	H	0.141
15	H	0.141
16	H	0.141
17	H	0.141
18	H	0.141
19	H	0.407
20	H	0.407
21	H	0.407
22	H	0.407
23	H	0.407
24	H	0.407

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-83.244	0.000	0.000
y	0.000	-83.244	0.000
z	0.000	0.000	-55.497

Traceless
	x	y	z
x	-13.874	0.000	0.000
y	0.000	-13.874	0.000
z	0.000	0.000	27.747

Polar
3z²-r²	55.495
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.100	0.000	0.000
y	0.000	12.100	-0.000
z	0.000	-0.000	11.284

<r²> (average value of r²) Å²

<r²>	587.846
(<r²>)^1/2	24.246

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: HSEh1PBE/6-31G*

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: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)