CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-683.513764
Energy at 298.15K	-683.530075
HF Energy	-683.513764
Nuclear repulsion energy	834.410977

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	4168	3787	0.00
2	A_1g	3150	2862	0.00
3	A_1g	1583	1438	0.00
4	A_1g	1446	1314	0.00
5	A_1g	1305	1186	0.00
6	A_1g	1101	1001	0.00
7	A_1g	475	432	0.00
8	A_1g	131	119	0.00
9	A_1u	1501	1364	0.00
10	A_1u	1133	1030	0.00
11	A_1u	356	324	0.00
12	A_1u	116	105	0.00
13	A_2g	1287	1169	0.00
14	A_2g	698	634	0.00
15	A_2g	118	107	0.00
16	A_2u	4166	3785	230.55
17	A_2u	3182	2891	241.12
18	A_2u	1573	1429	18.60
19	A_2u	1374	1248	0.57
20	A_2u	1253	1138	39.93
21	A_2u	621	565	0.25
22	A_2u	256	233	29.03
23	E_g	4166	3785	0.00
23	E_g	4166	3785	0.00
24	E_g	3151	2863	0.00
24	E_g	3151	2863	0.00
25	E_g	1562	1419	0.00
25	E_g	1562	1419	0.00
26	E_g	1537	1396	0.00
26	E_g	1537	1396	0.00
27	E_g	1299	1180	0.00
27	E_g	1299	1180	0.00
28	E_g	1269	1152	0.00
28	E_g	1269	1152	0.00
29	E_g	1111	1009	0.00
29	E_g	1111	1009	0.00
30	E_g	443	402	0.00
30	E_g	443	402	0.00
31	E_g	411	373	0.00
31	E_g	411	373	0.00
32	E_g	322	293	0.00
32	E_g	322	293	0.00
33	E_g	139	127	0.00
33	E_g	139	127	0.00
34	E_u	4167	3785	37.97
34	E_u	4167	3785	37.97
35	E_u	3138	2851	1.30
35	E_u	3138	2851	1.30
36	E_u	1565	1422	137.00
36	E_u	1565	1422	137.00
37	E_u	1485	1349	71.00
37	E_u	1485	1349	71.00
38	E_u	1316	1196	199.29
38	E_u	1316	1196	199.29
39	E_u	1247	1133	23.86
39	E_u	1247	1133	23.86
40	E_u	1088	988	301.01
40	E_u	1088	988	301.01
41	E_u	681	619	8.02
41	E_u	681	619	8.02
42	E_u	337	307	94.16
42	E_u	337	307	94.16
43	E_u	201	183	327.96
43	E_u	201	183	327.96
44	E_u	79	72	9.77
44	E_u	79	72	9.77

Unscaled Zero Point Vibrational Energy (zpe) 46211.2 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 41982.9 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 HF/6-311G**

A	B	C
0.03322	0.03322	0.01738

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

Geometric Data calculated at HF/6-311G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.261	0.728	0.240
C2	0.000	-1.456	0.240
C3	1.261	0.728	0.240
C4	0.000	1.456	-0.240
C5	-1.261	-0.728	-0.240
C6	1.261	-0.728	-0.240
O7	-2.427	1.401	-0.109
O8	0.000	-2.802	-0.109
O9	2.427	1.401	-0.109
O10	0.000	2.802	0.109
O11	-2.427	-1.401	0.109
O12	2.427	-1.401	0.109
H13	-1.260	0.727	1.330
H14	0.000	-1.454	1.330
H15	1.260	0.727	1.330
H16	0.000	1.454	-1.330
H17	-1.260	-0.727	-1.330
H18	1.260	-0.727	-1.330
H19	-2.511	1.450	-1.046
H20	0.000	-2.899	-1.046
H21	2.511	1.450	-1.046
H22	0.000	2.899	1.046
H23	-2.511	-1.450	1.046
H24	2.511	-1.450	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		2.5211	2.5211	1.5326	1.5326	2.9504	1.3912	3.7645	3.7645	2.4308	2.4308	4.2597	1.0899	2.7457	2.7457	2.1405	2.1405	3.3064	1.9331	4.0492	4.0492	2.6368	2.6368	4.4285
C2	2.5211		2.5211	2.9504	1.5326	1.5326	3.7645	1.3912	3.7645	4.2597	2.4308	2.4308	2.7457	1.0899	2.7457	3.3064	2.1405	2.1405	4.0492	1.9331	4.0492	4.4285	2.6368	2.6368
C3	2.5211	2.5211		1.5326	2.9504	1.5326	3.7645	3.7645	1.3912	2.4308	4.2597	2.4308	2.7457	2.7457	1.0899	2.1405	3.3064	2.1405	4.0492	4.0492	1.9331	2.6368	4.4285	2.6368
C4	1.5326	2.9504	1.5326		2.5211	2.5211	2.4308	4.2597	2.4308	1.3912	3.7645	3.7645	2.1405	3.3064	2.1405	1.0899	2.7457	2.7457	2.6368	4.4285	2.6368	1.9331	4.0492	4.0492
C5	1.5326	1.5326	2.9504	2.5211		2.5211	2.4308	2.4308	4.2597	3.7645	1.3912	3.7645	2.1405	2.1405	3.3064	2.7457	1.0899	2.7457	2.6368	2.6368	4.4285	4.0492	1.9331	4.0492
C6	2.9504	1.5326	1.5326	2.5211	2.5211		4.2597	2.4308	2.4308	3.7645	3.7645	1.3912	3.3064	2.1405	2.1405	2.7457	2.7457	1.0899	4.4285	2.6368	2.6368	4.0492	4.0492	1.9331
O7	1.3912	3.7645	3.7645	2.4308	2.4308	4.2597		4.8534	4.8534	2.8107	2.8107	5.6085	1.9719	4.0143	4.0143	2.7168	2.7168	4.4280	0.9413	5.0255	5.0255	3.0769	3.0769	5.8170
O8	3.7645	1.3912	3.7645	4.2597	2.4308	2.4308	4.8534		4.8534	5.6085	2.8107	2.8107	4.0143	1.9719	4.0143	4.4280	2.7168	2.7168	5.0255	0.9413	5.0255	5.8170	3.0769	3.0769
O9	3.7645	3.7645	1.3912	2.4308	4.2597	2.4308	4.8534	4.8534		2.8107	5.6085	2.8107	4.0143	4.0143	1.9719	2.7168	4.4280	2.7168	5.0255	5.0255	0.9413	3.0769	5.8170	3.0769
O10	2.4308	4.2597	2.4308	1.3912	3.7645	3.7645	2.8107	5.6085	2.8107		4.8534	4.8534	2.7168	4.4280	2.7168	1.9719	4.0143	4.0143	3.0769	5.8170	3.0769	0.9413	5.0255	5.0255
O11	2.4308	2.4308	4.2597	3.7645	1.3912	3.7645	2.8107	2.8107	5.6085	4.8534		4.8534	2.7168	2.7168	4.4280	4.0143	1.9719	4.0143	3.0769	3.0769	5.8170	5.0255	0.9413	5.0255
O12	4.2597	2.4308	2.4308	3.7645	3.7645	1.3912	5.6085	2.8107	2.8107	4.8534	4.8534		4.4280	2.7168	2.7168	4.0143	4.0143	1.9719	5.8170	3.0769	3.0769	5.0255	5.0255	0.9413
H13	1.0899	2.7457	2.7457	2.1405	2.1405	3.3064	1.9719	4.0143	4.0143	2.7168	2.7168	4.4280		2.5190	2.5190	3.0315	3.0315	3.9415	2.7805	4.5144	4.5144	2.5266	2.5266	4.3626
H14	2.7457	1.0899	2.7457	3.3064	2.1405	2.1405	4.0143	1.9719	4.0143	4.4280	2.7168	2.7168	2.5190		2.5190	3.9415	3.0315	3.0315	4.5144	2.7805	4.5144	4.3626	2.5266	2.5266
H15	2.7457	2.7457	1.0899	2.1405	3.3064	2.1405	4.0143	4.0143	1.9719	2.7168	4.4280	2.7168	2.5190	2.5190		3.0315	3.9415	3.0315	4.5144	4.5144	2.7805	2.5266	4.3626	2.5266
H16	2.1405	3.3064	2.1405	1.0899	2.7457	2.7457	2.7168	4.4280	2.7168	1.9719	4.0143	4.0143	3.0315	3.9415	3.0315		2.5190	2.5190	2.5266	4.3626	2.5266	2.7805	4.5144	4.5144
H17	2.1405	2.1405	3.3064	2.7457	1.0899	2.7457	2.7168	2.7168	4.4280	4.0143	1.9719	4.0143	3.0315	3.0315	3.9415	2.5190		2.5190	2.5266	2.5266	4.3626	4.5144	2.7805	4.5144
H18	3.3064	2.1405	2.1405	2.7457	2.7457	1.0899	4.4280	2.7168	2.7168	4.0143	4.0143	1.9719	3.9415	3.0315	3.0315	2.5190	2.5190		4.3626	2.5266	2.5266	4.5144	4.5144	2.7805
H19	1.9331	4.0492	4.0492	2.6368	2.6368	4.4285	0.9413	5.0255	5.0255	3.0769	3.0769	5.8170	2.7805	4.5144	4.5144	2.5266	2.5266	4.3626		5.0212	5.0212	3.5748	3.5748	6.1637
H20	4.0492	1.9331	4.0492	4.4285	2.6368	2.6368	5.0255	0.9413	5.0255	5.8170	3.0769	3.0769	4.5144	2.7805	4.5144	4.3626	2.5266	2.5266	5.0212		5.0212	6.1637	3.5748	3.5748
H21	4.0492	4.0492	1.9331	2.6368	4.4285	2.6368	5.0255	5.0255	0.9413	3.0769	5.8170	3.0769	4.5144	4.5144	2.7805	2.5266	4.3626	2.5266	5.0212	5.0212		3.5748	6.1637	3.5748
H22	2.6368	4.4285	2.6368	1.9331	4.0492	4.0492	3.0769	5.8170	3.0769	0.9413	5.0255	5.0255	2.5266	4.3626	2.5266	2.7805	4.5144	4.5144	3.5748	6.1637	3.5748		5.0212	5.0212
H23	2.6368	2.6368	4.4285	4.0492	1.9331	4.0492	3.0769	3.0769	5.8170	5.0255	0.9413	5.0255	2.5266	2.5266	4.3626	4.5144	2.7805	4.5144	3.5748	3.5748	6.1637	5.0212		5.0212
H24	4.4285	2.6368	2.6368	4.0492	4.0492	1.9331	5.8170	3.0769	3.0769	5.0255	5.0255	0.9413	4.3626	2.5266	2.5266	4.5144	4.5144	2.7805	6.1637	3.5748	3.5748	5.0212	5.0212

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.663	C1	C4	O10	112.392
C1	C4	H16	108.221	C1	C5	C2	110.663
C1	C5	O11	112.392	C1	C5	H17	108.221
C1	O7	H19	110.458	C2	C5	O11	112.392
C2	C5	H17	108.221	C2	C6	C3	110.663
C2	C6	O12	112.392	C2	C6	H18	108.221
C2	O8	H20	110.458	C3	C4	O10	112.392
C3	C4	H16	108.221	C3	C6	O12	112.392
C3	C6	H18	108.221	C3	O9	H21	110.458
C4	C1	C5	110.663	C4	C1	O7	112.392
C4	C1	H13	108.221	C4	C3	C6	110.663
C4	C3	O9	112.392	C4	C3	H15	108.221
C4	O10	H22	110.458	C5	C1	O7	112.392
C5	C1	H13	108.221	C5	C2	C6	110.663
C5	C2	O8	112.392	C5	C2	H14	108.221
C5	O11	H23	110.458	C6	C2	O8	112.392
C6	C2	H14	108.221	C6	C3	O9	112.392
C6	C3	H15	108.221	C6	O12	H24	110.458
O7	C1	H13	104.611	O8	C2	H14	104.611
O9	C3	H15	104.611	O10	C4	H16	104.611
O11	C5	H17	104.611	O12	C6	H18	104.611

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.141
2	C	0.141
3	C	0.141
4	C	0.141
5	C	0.141
6	C	0.141
7	O	-0.449
8	O	-0.449
9	O	-0.449
10	O	-0.449
11	O	-0.449
12	O	-0.449
13	H	0.070
14	H	0.070
15	H	0.070
16	H	0.070
17	H	0.070
18	H	0.070
19	H	0.238
20	H	0.238
21	H	0.238
22	H	0.238
23	H	0.238
24	H	0.238

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	-86.081	0.000	0.000
y	0.000	-86.081	0.000
z	0.000	0.000	-54.896

Traceless
	x	y	z
x	-15.593	0.000	0.000
y	0.000	-15.593	0.000
z	0.000	0.000	31.185

Polar
3z²-r²	62.370
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	11.451	0.000	0.000
y	0.000	11.451	0.000
z	0.000	0.000	10.930

<r²> (average value of r²) Å²

<r²>	583.370
(<r²>)^1/2	24.153

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: HF/6-311G**

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: HF/6-311G**

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)