CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-687.004487
Energy at 298.15K
HF Energy	-687.004487
Nuclear repulsion energy	829.800054

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3877	3689	0.00
2	A_1g	3018	2872	0.00
3	A_1g	1458	1387	0.00
4	A_1g	1354	1288	0.00
5	A_1g	1226	1167	0.00
6	A_1g	1020	970	0.00
7	A_1g	452	430	0.00
8	A_1g	124	118	0.00
9	A_1u	1345	1280	0.00
10	A_1u	1040	989	0.00
11	A_1u	323	308	0.00
12	A_1u	13	12	0.00
13	A_2g	1174	1117	0.00
14	A_2g	650	618	0.00
15	A_2g	14i	14i	0.00
16	A_2u	3875	3687	96.89
17	A_2u	3048	2900	190.12
18	A_2u	1457	1386	25.76
19	A_2u	1302	1239	0.04
20	A_2u	1156	1100	25.94
21	A_2u	584	556	0.36
22	A_2u	232	221	23.50
23	E_g	3875	3687	0.00
23	E_g	3875	3687	0.00
24	E_g	3024	2877	0.00
24	E_g	3024	2877	0.00
25	E_g	1436	1366	0.00
25	E_g	1436	1366	0.00
26	E_g	1403	1335	0.00
26	E_g	1403	1335	0.00
27	E_g	1220	1160	0.00
27	E_g	1220	1160	0.00
28	E_g	1167	1111	0.00
28	E_g	1167	1111	0.00
29	E_g	1038	987	0.00
29	E_g	1038	987	0.00
30	E_g	416	396	0.00
30	E_g	416	396	0.00
31	E_g	377	359	0.00
31	E_g	377	359	0.00
32	E_g	294	280	0.00
32	E_g	294	279	0.00
33	E_g	77	73	0.00
33	E_g	77	73	0.00
34	E_u	3875	3688	21.65
34	E_u	3875	3688	21.65
35	E_u	3012	2865	0.94
35	E_u	3012	2865	0.94
36	E_u	1437	1367	129.40
36	E_u	1437	1367	129.39
37	E_u	1377	1310	53.27
37	E_u	1377	1310	53.28
38	E_u	1206	1148	208.72
38	E_u	1206	1148	208.76
39	E_u	1175	1118	28.94
39	E_u	1175	1118	29.00
40	E_u	1009	960	247.76
40	E_u	1009	960	247.77
41	E_u	638	607	5.11
41	E_u	638	607	5.11
42	E_u	315	300	87.44
42	E_u	315	300	87.43
43	E_u	160	152	288.37
43	E_u	160	152	288.37
44	E_u	73	69	11.49
44	E_u	73	69	11.50

Unscaled Zero Point Vibrational Energy (zpe) 42955.9 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 40872.6 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 mPW1PW91/6-31G**

A	B	C
0.03290	0.03290	0.01719

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

Geometric Data calculated at mPW1PW91/6-31G**

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	-0.067
O8	0.000	-2.822	-0.067
O9	2.444	1.411	-0.067
O10	0.000	2.822	0.067
O11	-2.444	-1.411	0.067
O12	2.444	-1.411	0.067
H13	-1.236	0.714	1.347
H14	0.000	-1.428	1.347
H15	1.236	0.714	1.347
H16	0.000	1.428	-1.347
H17	-1.236	-0.714	-1.347
H18	1.236	-0.714	-1.347
H19	-2.525	1.458	-1.025
H20	0.000	-2.916	-1.025
H21	2.525	1.458	-1.025
H22	0.000	2.916	1.025
H23	-2.525	-1.458	1.025
H24	2.525	-1.458	1.025

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		2.5225	2.5225	1.5373	1.5373	2.9540	1.4009	3.7804	3.7804	2.4507	2.4507	4.2819	1.1015	2.7296	2.7296	2.1491	2.1491	3.2949	1.9355	4.0603	4.0603	2.6426	2.6426	4.4411
C2	2.5225		2.5225	2.9540	1.5373	1.5373	3.7804	1.4009	3.7804	4.2819	2.4507	2.4507	2.7296	1.1015	2.7296	3.2949	2.1491	2.1491	4.0603	1.9355	4.0603	4.4411	2.6426	2.6426
C3	2.5225	2.5225		1.5373	2.9540	1.5373	3.7804	3.7804	1.4009	2.4507	4.2819	2.4507	2.7296	2.7296	1.1015	2.1491	3.2949	2.1491	4.0603	4.0603	1.9355	2.6426	4.4411	2.6426
C4	1.5373	2.9540	1.5373		2.5225	2.5225	2.4507	4.2819	2.4507	1.4009	3.7804	3.7804	2.1491	3.2949	2.1491	1.1015	2.7296	2.7296	2.6426	4.4411	2.6426	1.9355	4.0603	4.0603
C5	1.5373	1.5373	2.9540	2.5225		2.5225	2.4507	2.4507	4.2819	3.7804	1.4009	3.7804	2.1491	2.1491	3.2949	2.7296	1.1015	2.7296	2.6426	2.6426	4.4411	4.0603	1.9355	4.0603
C6	2.9540	1.5373	1.5373	2.5225	2.5225		4.2819	2.4507	2.4507	3.7804	3.7804	1.4009	3.2949	2.1491	2.1491	2.7296	2.7296	1.1015	4.4411	2.6426	2.6426	4.0603	4.0603	1.9355
O7	1.4009	3.7804	3.7804	2.4507	2.4507	4.2819		4.8875	4.8875	2.8250	2.8250	5.6452	1.9860	4.0037	4.0037	2.7588	2.7588	4.4381	0.9626	5.0607	5.0607	3.0708	3.0708	5.8407
O8	3.7804	1.4009	3.7804	4.2819	2.4507	2.4507	4.8875		4.8875	5.6452	2.8250	2.8250	4.0037	1.9860	4.0037	4.4381	2.7588	2.7588	5.0607	0.9626	5.0607	5.8407	3.0708	3.0708
O9	3.7804	3.7804	1.4009	2.4507	4.2819	2.4507	4.8875	4.8875		2.8250	5.6452	2.8250	4.0037	4.0037	1.9860	2.7588	4.4381	2.7588	5.0607	5.0607	0.9626	3.0708	5.8407	3.0708
O10	2.4507	4.2819	2.4507	1.4009	3.7804	3.7804	2.8250	5.6452	2.8250		4.8875	4.8875	2.7588	4.4381	2.7588	1.9860	4.0037	4.0037	3.0708	5.8407	3.0708	0.9626	5.0607	5.0607
O11	2.4507	2.4507	4.2819	3.7804	1.4009	3.7804	2.8250	2.8250	5.6452	4.8875		4.8875	2.7588	2.7588	4.4381	4.0037	1.9860	4.0037	3.0708	3.0708	5.8407	5.0607	0.9626	5.0607
O12	4.2819	2.4507	2.4507	3.7804	3.7804	1.4009	5.6452	2.8250	2.8250	4.8875	4.8875		4.4381	2.7588	2.7588	4.0037	4.0037	1.9860	5.8407	3.0708	3.0708	5.0607	5.0607	0.9626
H13	1.1015	2.7296	2.7296	2.1491	2.1491	3.2949	1.9860	4.0037	4.0037	2.7588	2.7588	4.4381		2.4727	2.4727	3.0493	3.0493	3.9259	2.8005	4.5090	4.5090	2.5458	2.5458	4.3554
H14	2.7296	1.1015	2.7296	3.2949	2.1491	2.1491	4.0037	1.9860	4.0037	4.4381	2.7588	2.7588	2.4727		2.4727	3.9259	3.0493	3.0493	4.5090	2.8005	4.5090	4.3554	2.5458	2.5458
H15	2.7296	2.7296	1.1015	2.1491	3.2949	2.1491	4.0037	4.0037	1.9860	2.7588	4.4381	2.7588	2.4727	2.4727		3.0493	3.9259	3.0493	4.5090	4.5090	2.8005	2.5458	4.3554	2.5458
H16	2.1491	3.2949	2.1491	1.1015	2.7296	2.7296	2.7588	4.4381	2.7588	1.9860	4.0037	4.0037	3.0493	3.9259	3.0493		2.4727	2.4727	2.5458	4.3554	2.5458	2.8005	4.5090	4.5090
H17	2.1491	2.1491	3.2949	2.7296	1.1015	2.7296	2.7588	2.7588	4.4381	4.0037	1.9860	4.0037	3.0493	3.0493	3.9259	2.4727		2.4727	2.5458	2.5458	4.3554	4.5090	2.8005	4.5090
H18	3.2949	2.1491	2.1491	2.7296	2.7296	1.1015	4.4381	2.7588	2.7588	4.0037	4.0037	1.9860	3.9259	3.0493	3.0493	2.4727	2.4727		4.3554	2.5458	2.5458	4.5090	4.5090	2.8005
H19	1.9355	4.0603	4.0603	2.6426	2.6426	4.4411	0.9626	5.0607	5.0607	3.0708	3.0708	5.8407	2.8005	4.5090	4.5090	2.5458	2.5458	4.3554		5.0504	5.0504	3.5645	3.5645	6.1816
H20	4.0603	1.9355	4.0603	4.4411	2.6426	2.6426	5.0607	0.9626	5.0607	5.8407	3.0708	3.0708	4.5090	2.8005	4.5090	4.3554	2.5458	2.5458	5.0504		5.0504	6.1816	3.5645	3.5645
H21	4.0603	4.0603	1.9355	2.6426	4.4411	2.6426	5.0607	5.0607	0.9626	3.0708	5.8407	3.0708	4.5090	4.5090	2.8005	2.5458	4.3554	2.5458	5.0504	5.0504		3.5645	6.1816	3.5645
H22	2.6426	4.4411	2.6426	1.9355	4.0603	4.0603	3.0708	5.8407	3.0708	0.9626	5.0607	5.0607	2.5458	4.3554	2.5458	2.8005	4.5090	4.5090	3.5645	6.1816	3.5645		5.0504	5.0504
H23	2.6426	2.6426	4.4411	4.0603	1.9355	4.0603	3.0708	3.0708	5.8407	5.0607	0.9626	5.0607	2.5458	2.5458	4.3554	4.5090	2.8005	4.5090	3.5645	3.5645	6.1816	5.0504		5.0504
H24	4.4411	2.6426	2.6426	4.0603	4.0603	1.9355	5.8407	3.0708	3.0708	5.0607	5.0607	0.9626	4.3554	2.5458	2.5458	4.5090	4.5090	2.8005	6.1816	3.5645	3.5645	5.0504	5.0504

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.256	C1	C4	O10	112.961
C1	C4	H16	107.922	C1	C5	C2	110.256
C1	C5	O11	112.961	C1	C5	H17	107.922
C1	O7	H19	108.524	C2	C5	O11	112.961
C2	C5	H17	107.922	C2	C6	C3	110.256
C2	C6	O12	112.961	C2	C6	H18	107.922
C2	O8	H20	108.524	C3	C4	O10	112.961
C3	C4	H16	107.922	C3	C6	O12	112.961
C3	C6	H18	107.922	C3	O9	H21	108.524
C4	C1	C5	110.256	C4	C1	O7	112.961
C4	C1	H13	107.922	C4	C3	C6	110.256
C4	C3	O9	112.961	C4	C3	H15	107.922
C4	O10	H22	108.524	C5	C1	O7	112.961
C5	C1	H13	107.922	C5	C2	C6	110.256
C5	C2	O8	112.961	C5	C2	H14	107.922
C5	O11	H23	108.524	C6	C2	O8	112.961
C6	C2	H14	107.922	C6	C3	O9	112.961
C6	C3	H15	107.922	C6	O12	H24	108.524
O7	C1	H13	104.414	O8	C2	H14	104.414
O9	C3	H15	104.414	O10	C4	H16	104.414
O11	C5	H17	104.414	O12	C6	H18	104.414

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.110
2	C	0.110
3	C	0.110
4	C	0.110
5	C	0.110
6	C	0.110
7	O	-0.537
8	O	-0.537
9	O	-0.537
10	O	-0.537
11	O	-0.537
12	O	-0.537
13	H	0.107
14	H	0.107
15	H	0.107
16	H	0.107
17	H	0.107
18	H	0.107
19	H	0.320
20	H	0.320
21	H	0.320
22	H	0.320
23	H	0.320
24	H	0.320

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	-82.696	0.000	0.000
y	0.000	-82.696	0.000
z	0.000	0.000	-55.407

Traceless
	x	y	z
x	-13.645	0.000	0.000
y	0.000	-13.645	0.000
z	0.000	0.000	27.289

Polar
3z²-r²	54.578
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	12.156	0.000	0.000
y	0.000	12.156	0.000
z	0.000	0.000	11.291

<r²> (average value of r²) Å²

<r²>	587.369
(<r²>)^1/2	24.236

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)