CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-686.678025
Energy at 298.15K
HF Energy	-686.678025
Nuclear repulsion energy	831.440205

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 PBE1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3857	3707	0.00
2	A_1g	2992	2876	0.00
3	A_1g	1434	1378	0.00
4	A_1g	1343	1291	0.00
5	A_1g	1209	1162	0.00
6	A_1g	1012	973	0.00
7	A_1g	450	432	0.00
8	A_1g	116	111	0.00
9	A_1u	1330	1278	0.00
10	A_1u	1041	1001	0.00
11	A_1u	317	305	0.00
12	A_1u	137i	132i	0.00
13	A_2g	1172	1126	0.00
14	A_2g	644	619	0.00
15	A_2g	116i	112i	0.00
16	A_2u	3856	3705	110.78
17	A_2u	3026	2908	166.77
18	A_2u	1439	1383	16.90
19	A_2u	1284	1234	0.07
20	A_2u	1143	1098	25.00
21	A_2u	580	557	0.21
22	A_2u	231	222	21.11
23	E_g	3856	3705	0.00
23	E_g	3856	3705	0.00
24	E_g	3002	2884	0.00
24	E_g	3002	2884	0.00
25	E_g	1421	1365	0.00
25	E_g	1421	1365	0.00
26	E_g	1386	1332	0.00
26	E_g	1386	1332	0.00
27	E_g	1206	1159	0.00
27	E_g	1206	1159	0.00
28	E_g	1159	1114	0.00
28	E_g	1159	1114	0.00
29	E_g	1034	993	0.00
29	E_g	1034	993	0.00
30	E_g	407	391	0.00
30	E_g	407	391	0.00
31	E_g	378	364	0.00
31	E_g	378	364	0.00
32	E_g	284	273	0.00
32	E_g	284	273	0.00
33	E_g	89i	85i	0.00
33	E_g	89i	85i	0.00
34	E_u	3856	3706	32.83
34	E_u	3856	3706	32.83
35	E_u	2987	2870	2.66
35	E_u	2987	2870	2.67
36	E_u	1418	1363	124.00
36	E_u	1418	1363	124.00
37	E_u	1366	1313	36.25
37	E_u	1366	1313	36.24
38	E_u	1201	1154	189.01
38	E_u	1201	1154	189.01
39	E_u	1161	1116	27.21
39	E_u	1161	1116	27.24
40	E_u	1004	965	250.97
40	E_u	1004	965	250.97
41	E_u	628	604	3.23
41	E_u	628	604	3.24
42	E_u	312	300	54.55
42	E_u	312	300	54.55
43	E_u	101	97	244.16
43	E_u	101	97	244.13
44	E_u	62	59	52.59
44	E_u	62	59	52.61

Unscaled Zero Point Vibrational Energy (zpe) 42251.2 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 40603.4 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 PBE1PBE/cc-pVTZ

A	B	C
0.03303	0.03303	0.01728

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.258	0.726	0.242
C2	0.000	-1.453	0.242
C3	1.258	0.726	0.242
C4	0.000	1.453	-0.242
C5	-1.258	-0.726	-0.242
C6	1.258	-0.726	-0.242
O7	-2.438	1.407	-0.086
O8	0.000	-2.815	-0.086
O9	2.438	1.407	-0.086
O10	0.000	2.815	0.086
O11	-2.438	-1.407	0.086
O12	2.438	-1.407	0.086
H13	-1.244	0.718	1.342
H14	0.000	-1.436	1.342
H15	1.244	0.718	1.342
H16	0.000	1.436	-1.342
H17	-1.244	-0.718	-1.342
H18	1.244	-0.718	-1.342
H19	-2.517	1.453	-1.042
H20	0.000	-2.907	-1.042
H21	2.517	1.453	-1.042
H22	0.000	2.907	1.042
H23	-2.517	-1.453	1.042
H24	2.517	-1.453	1.042

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		2.5162	2.5162	1.5313	1.5313	2.9455	1.4010	3.7722	3.7722	2.4430	2.4430	4.2703	1.1001	2.7330	2.7330	2.1439	2.1439	3.2948	1.9397	4.0534	4.0534	2.6412	2.6412	4.4321
C2	2.5162		2.5162	2.9455	1.5313	1.5313	3.7722	1.4009	3.7722	4.2703	2.4430	2.4430	2.7330	1.1001	2.7330	3.2948	2.1439	2.1439	4.0534	1.9397	4.0534	4.4321	2.6412	2.6412
C3	2.5162	2.5162		1.5313	2.9455	1.5313	3.7722	3.7722	1.4010	2.4430	4.2703	2.4430	2.7330	2.7330	1.1001	2.1439	3.2948	2.1439	4.0534	4.0534	1.9397	2.6412	4.4321	2.6412
C4	1.5313	2.9455	1.5313		2.5162	2.5162	2.4430	4.2703	2.4430	1.4009	3.7722	3.7722	2.1439	3.2948	2.1439	1.1001	2.7330	2.7330	2.6412	4.4321	2.6412	1.9397	4.0534	4.0534
C5	1.5313	1.5313	2.9455	2.5162		2.5162	2.4430	2.4430	4.2703	3.7722	1.4010	3.7722	2.1439	2.1439	3.2948	2.7330	1.1001	2.7330	2.6412	2.6412	4.4321	4.0534	1.9397	4.0534
C6	2.9455	1.5313	1.5313	2.5162	2.5162		4.2703	2.4430	2.4430	3.7722	3.7722	1.4010	3.2948	2.1439	2.1439	2.7330	2.7330	1.1001	4.4321	2.6412	2.6412	4.0534	4.0534	1.9397
O7	1.4010	3.7722	3.7722	2.4430	2.4430	4.2703		4.8752	4.8752	2.8200	2.8200	5.6320	1.9848	4.0084	4.0084	2.7424	2.7424	4.4326	0.9604	5.0464	5.0464	3.0760	3.0760	5.8314
O8	3.7722	1.4009	3.7722	4.2703	2.4430	2.4430	4.8752		4.8752	5.6320	2.8200	2.8200	4.0084	1.9848	4.0084	4.4326	2.7424	2.7424	5.0464	0.9604	5.0464	5.8314	3.0760	3.0760
O9	3.7722	3.7722	1.4010	2.4430	4.2703	2.4430	4.8752	4.8752		2.8200	5.6320	2.8200	4.0084	4.0084	1.9848	2.7424	4.4326	2.7424	5.0464	5.0464	0.9604	3.0760	5.8314	3.0760
O10	2.4430	4.2703	2.4430	1.4009	3.7722	3.7722	2.8200	5.6320	2.8200		4.8752	4.8752	2.7424	4.4326	2.7424	1.9848	4.0084	4.0084	3.0760	5.8314	3.0760	0.9604	5.0464	5.0464
O11	2.4430	2.4430	4.2703	3.7722	1.4010	3.7722	2.8200	2.8200	5.6320	4.8752		4.8752	2.7424	2.7424	4.4326	4.0084	1.9848	4.0084	3.0760	3.0760	5.8314	5.0464	0.9604	5.0464
O12	4.2703	2.4430	2.4430	3.7722	3.7722	1.4010	5.6320	2.8200	2.8200	4.8752	4.8752		4.4326	2.7424	2.7424	4.0084	4.0084	1.9848	5.8314	3.0760	3.0760	5.0464	5.0464	0.9604
H13	1.1001	2.7330	2.7330	2.1439	2.1439	3.2948	1.9848	4.0084	4.0084	2.7424	2.7424	4.4326		2.4876	2.4876	3.0442	3.0442	3.9313	2.8010	4.5132	4.5132	2.5350	2.5350	4.3532
H14	2.7330	1.1001	2.7330	3.2948	2.1439	2.1439	4.0084	1.9848	4.0084	4.4326	2.7424	2.7424	2.4876		2.4876	3.9313	3.0442	3.0442	4.5132	2.8010	4.5132	4.3532	2.5350	2.5350
H15	2.7330	2.7330	1.1001	2.1439	3.2948	2.1439	4.0084	4.0084	1.9848	2.7424	4.4326	2.7424	2.4876	2.4876		3.0442	3.9313	3.0442	4.5132	4.5132	2.8010	2.5350	4.3532	2.5350
H16	2.1439	3.2948	2.1439	1.1001	2.7330	2.7330	2.7424	4.4326	2.7424	1.9848	4.0084	4.0084	3.0442	3.9313	3.0442		2.4876	2.4876	2.5350	4.3532	2.5350	2.8010	4.5132	4.5132
H17	2.1439	2.1439	3.2948	2.7330	1.1001	2.7330	2.7424	2.7424	4.4326	4.0084	1.9848	4.0084	3.0442	3.0442	3.9313	2.4876		2.4876	2.5350	2.5350	4.3532	4.5132	2.8010	4.5132
H18	3.2948	2.1439	2.1439	2.7330	2.7330	1.1001	4.4326	2.7424	2.7424	4.0084	4.0084	1.9848	3.9313	3.0442	3.0442	2.4876	2.4876		4.3532	2.5350	2.5350	4.5132	4.5132	2.8010
H19	1.9397	4.0534	4.0534	2.6412	2.6412	4.4321	0.9604	5.0464	5.0464	3.0760	3.0760	5.8314	2.8010	4.5132	4.5132	2.5350	2.5350	4.3532		5.0343	5.0343	3.5765	3.5765	6.1754
H20	4.0534	1.9397	4.0534	4.4321	2.6412	2.6412	5.0464	0.9604	5.0464	5.8314	3.0760	3.0760	4.5132	2.8010	4.5132	4.3532	2.5350	2.5350	5.0343		5.0343	6.1754	3.5765	3.5765
H21	4.0534	4.0534	1.9397	2.6412	4.4321	2.6412	5.0464	5.0464	0.9604	3.0760	5.8314	3.0760	4.5132	4.5132	2.8010	2.5350	4.3532	2.5350	5.0343	5.0343		3.5765	6.1754	3.5765
H22	2.6412	4.4321	2.6412	1.9397	4.0534	4.0534	3.0760	5.8314	3.0760	0.9604	5.0464	5.0464	2.5350	4.3532	2.5350	2.8010	4.5132	4.5132	3.5765	6.1754	3.5765		5.0343	5.0343
H23	2.6412	2.6412	4.4321	4.0534	1.9397	4.0534	3.0760	3.0760	5.8314	5.0464	0.9604	5.0464	2.5350	2.5350	4.3532	4.5132	2.8010	4.5132	3.5765	3.5765	6.1754	5.0343		5.0343
H24	4.4321	2.6412	2.6412	4.0534	4.0534	1.9397	5.8314	3.0760	3.0760	5.0464	5.0464	0.9604	4.3532	2.5350	2.5350	4.5132	4.5132	2.8010	6.1754	3.5765	3.5765	5.0343	5.0343

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.490	C1	C4	O10	112.776
C1	C4	H16	108.002	C1	C5	C2	110.490
C1	C5	O11	112.776	C1	C5	H17	108.002
C1	O7	H19	109.031	C2	C5	O11	112.775
C2	C5	H17	108.002	C2	C6	C3	110.490
C2	C6	O12	112.775	C2	C6	H18	108.002
C2	O8	H20	109.031	C3	C4	O10	112.776
C3	C4	H16	108.002	C3	C6	O12	112.776
C3	C6	H18	108.002	C3	O9	H21	109.031
C4	C1	C5	110.490	C4	C1	O7	112.775
C4	C1	H13	108.002	C4	C3	C6	110.490
C4	C3	O9	112.775	C4	C3	H15	108.002
C4	O10	H22	109.031	C5	C1	O7	112.776
C5	C1	H13	108.002	C5	C2	C6	110.490
C5	C2	O8	112.776	C5	C2	H14	108.002
C5	O11	H23	109.031	C6	C2	O8	112.776
C6	C2	H14	108.002	C6	C3	O9	112.776
C6	C3	H15	108.002	C6	O12	H24	109.031
O7	C1	H13	104.400	O8	C2	H14	104.401
O9	C3	H15	104.400	O10	C4	H16	104.401
O11	C5	H17	104.400	O12	C6	H18	104.400

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.021
2	C	0.021
3	C	0.021
4	C	0.021
5	C	0.021
6	C	0.021
7	O	-0.305
8	O	-0.305
9	O	-0.305
10	O	-0.305
11	O	-0.305
12	O	-0.305
13	H	0.090
14	H	0.090
15	H	0.090
16	H	0.090
17	H	0.090
18	H	0.090
19	H	0.193
20	H	0.193
21	H	0.193
22	H	0.193
23	H	0.193
24	H	0.193

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	-83.551	0.000	0.000
y	0.000	-83.551	0.000
z	0.000	0.000	-56.092

Traceless
	x	y	z
x	-13.730	0.000	0.000
y	0.000	-13.730	0.000
z	0.000	0.000	27.460

Polar
3z²-r²	54.919
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	13.839	0.000	0.000
y	0.000	13.839	0.000
z	0.000	0.000	12.295

<r²> (average value of r²) Å²

<r²>	585.577
(<r²>)^1/2	24.199

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: PBE1PBE/cc-pVTZ

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: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)