CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-136.749121
Energy at 298.15K
HF Energy	-136.749121
Nuclear repulsion energy	451.554433

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3652	3559	0.00
2	A_1g	3005	2928	0.00
3	A_1g	1440	1404	0.00
4	A_1g	1314	1280	0.00
5	A_1g	1137	1108	0.00
6	A_1g	990	965	0.00
7	A_1g	425	414	0.00
8	A_1g	110	108	0.00
9	A_1u	1338	1304	0.00
10	A_1u	1006	980	0.00
11	A_1u	324	315	0.00
12	A_1u	86i	84i	0.01
13	A_2g	1181	1151	0.00
14	A_2g	609	594	0.00
15	A_2g	208i	202i	0.00
16	A_2u	3652	3559	8.69
17	A_2u	3038	2961	172.22
18	A_2u	1435	1398	24.55
19	A_2u	1249	1217	3.14
20	A_2u	1076	1049	30.41
21	A_2u	547	533	0.26
22	A_2u	223	218	31.55
23	E_g	3651	3558	0.00
23	E_g	3651	3558	0.00
24	E_g	3009	2933	0.00
24	E_g	3009	2933	0.00
25	E_g	1414	1378	0.00
25	E_g	1414	1378	0.00
26	E_g	1380	1344	0.00
26	E_g	1380	1344	0.00
27	E_g	1192	1162	0.00
27	E_g	1192	1162	0.00
28	E_g	1101	1073	0.00
28	E_g	1101	1073	0.00
29	E_g	963	938	0.00
29	E_g	963	938	0.00
30	E_g	399	388	0.00
30	E_g	399	388	0.00
31	E_g	356	347	0.00
31	E_g	356	347	0.00
32	E_g	293	285	0.00
32	E_g	293	285	0.00
33	E_g	87i	84i	0.00
33	E_g	87i	85i	0.00
34	E_u	3651	3558	44.45
34	E_u	3651	3558	44.47
35	E_u	2995	2919	2.67
35	E_u	2995	2919	2.69
36	E_u	1412	1376	53.24
36	E_u	1412	1376	53.14
37	E_u	1351	1317	35.72
37	E_u	1351	1317	35.79
38	E_u	1181	1151	130.92
38	E_u	1181	1151	131.15
39	E_u	1109	1081	66.19
39	E_u	1109	1081	66.17
40	E_u	939	915	288.38
40	E_u	939	915	288.43
41	E_u	612	597	7.77
41	E_u	612	597	7.75
42	E_u	292	285	79.97
42	E_u	292	285	80.15
43	E_u	69	67	11.06
43	E_u	69	67	11.04
44	E_u	73i	71i	399.14
44	E_u	73i	71i	398.78

Unscaled Zero Point Vibrational Energy (zpe) 40937.1 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 39893.2 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 B3LYP/CEP-121G

A	B	C
0.03135	0.03135	0.01636

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.276	0.737	0.260
C2	0.000	-1.473	0.260
C3	1.276	0.737	0.260
C4	0.000	1.473	-0.260
C5	-1.276	-0.737	-0.260
C6	1.276	-0.737	-0.260
O7	-2.508	1.448	-0.042
O8	0.000	-2.897	-0.042
O9	2.508	1.448	-0.042
O10	0.000	2.897	0.042
O11	-2.508	-1.448	0.042
O12	2.508	-1.448	0.042
H13	-1.257	0.726	1.361
H14	0.000	-1.452	1.361
H15	1.257	0.726	1.361
H16	0.000	1.452	-1.361
H17	-1.257	-0.726	-1.361
H18	1.257	-0.726	-1.361
H19	-2.645	1.527	-1.010
H20	0.000	-3.054	-1.010
H21	2.645	1.527	-1.010
H22	0.000	3.054	1.010
H23	-2.645	-1.527	1.010
H24	2.645	-1.527	1.010

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		2.5513	2.5513	1.5621	1.5621	2.9916	1.4552	3.8623	3.8623	2.5180	2.5180	4.3750	1.1010	2.7619	2.7619	2.1832	2.1832	3.3440	2.0284	4.1966	4.1966	2.7500	2.7500	4.5890
C2	2.5513		2.5513	2.9916	1.5621	1.5621	3.8623	1.4552	3.8623	4.3750	2.5180	2.5180	2.7619	1.1010	2.7619	3.3440	2.1832	2.1832	4.1966	2.0284	4.1966	4.5890	2.7500	2.7500
C3	2.5513	2.5513		1.5621	2.9916	1.5621	3.8623	3.8623	1.4552	2.5180	4.3750	2.5180	2.7619	2.7619	1.1010	2.1832	3.3440	2.1832	4.1966	4.1966	2.0284	2.7500	4.5890	2.7500
C4	1.5621	2.9916	1.5621		2.5513	2.5513	2.5180	4.3750	2.5180	1.4552	3.8623	3.8623	2.1832	3.3440	2.1832	1.1010	2.7619	2.7619	2.7500	4.5890	2.7500	2.0284	4.1966	4.1966
C5	1.5621	1.5621	2.9916	2.5513		2.5513	2.5180	2.5180	4.3750	3.8623	1.4552	3.8623	2.1832	2.1832	3.3440	2.7619	1.1010	2.7619	2.7500	2.7500	4.5890	4.1966	2.0284	4.1966
C6	2.9916	1.5621	1.5621	2.5513	2.5513		4.3750	2.5180	2.5180	3.8623	3.8623	1.4552	3.3440	2.1832	2.1832	2.7619	2.7619	1.1010	4.5890	2.7500	2.7500	4.1966	4.1966	2.0284
O7	1.4552	3.8623	3.8623	2.5180	2.5180	4.3750		5.0169	5.0169	2.8977	2.8977	5.7936	2.0137	4.0831	4.0831	2.8340	2.8340	4.5440	0.9810	5.2443	5.2443	3.1590	3.1590	6.0431
O8	3.8623	1.4552	3.8623	4.3750	2.5180	2.5180	5.0169		5.0169	5.7936	2.8977	2.8977	4.0831	2.0137	4.0831	4.5440	2.8340	2.8340	5.2443	0.9810	5.2443	6.0431	3.1590	3.1590
O9	3.8623	3.8623	1.4552	2.5180	4.3750	2.5180	5.0169	5.0169		2.8977	5.7936	2.8977	4.0831	4.0831	2.0137	2.8340	4.5440	2.8340	5.2443	5.2443	0.9810	3.1590	6.0431	3.1590
O10	2.5180	4.3750	2.5180	1.4552	3.8623	3.8623	2.8977	5.7936	2.8977		5.0169	5.0169	2.8340	4.5440	2.8340	2.0137	4.0831	4.0831	3.1590	6.0431	3.1590	0.9810	5.2443	5.2443
O11	2.5180	2.5180	4.3750	3.8623	1.4552	3.8623	2.8977	2.8977	5.7936	5.0169		5.0169	2.8340	2.8340	4.5440	4.0831	2.0137	4.0831	3.1590	3.1590	6.0431	5.2443	0.9810	5.2443
O12	4.3750	2.5180	2.5180	3.8623	3.8623	1.4552	5.7936	2.8977	2.8977	5.0169	5.0169		4.5440	2.8340	2.8340	4.0831	4.0831	2.0137	6.0431	3.1590	3.1590	5.2443	5.2443	0.9810
H13	1.1010	2.7619	2.7619	2.1832	2.1832	3.3440	2.0137	4.0831	4.0831	2.8340	2.8340	4.5440		2.5148	2.5148	3.0848	3.0848	3.9799	2.8618	4.6361	4.6361	2.6693	2.6693	4.5198
H14	2.7619	1.1010	2.7619	3.3440	2.1832	2.1832	4.0831	2.0137	4.0831	4.5440	2.8340	2.8340	2.5148		2.5148	3.9799	3.0848	3.0848	4.6361	2.8618	4.6361	4.5198	2.6693	2.6693
H15	2.7619	2.7619	1.1010	2.1832	3.3440	2.1832	4.0831	4.0831	2.0137	2.8340	4.5440	2.8340	2.5148	2.5148		3.0848	3.9799	3.0848	4.6361	4.6361	2.8618	2.6693	4.5198	2.6693
H16	2.1832	3.3440	2.1832	1.1010	2.7619	2.7619	2.8340	4.5440	2.8340	2.0137	4.0831	4.0831	3.0848	3.9799	3.0848		2.5148	2.5148	2.6693	4.5198	2.6693	2.8618	4.6361	4.6361
H17	2.1832	2.1832	3.3440	2.7619	1.1010	2.7619	2.8340	2.8340	4.5440	4.0831	2.0137	4.0831	3.0848	3.0848	3.9799	2.5148		2.5148	2.6693	2.6693	4.5198	4.6361	2.8618	4.6361
H18	3.3440	2.1832	2.1832	2.7619	2.7619	1.1010	4.5440	2.8340	2.8340	4.0831	4.0831	2.0137	3.9799	3.0848	3.0848	2.5148	2.5148		4.5198	2.6693	2.6693	4.6361	4.6361	2.8618
H19	2.0284	4.1966	4.1966	2.7500	2.7500	4.5890	0.9810	5.2443	5.2443	3.1590	3.1590	6.0431	2.8618	4.6361	4.6361	2.6693	2.6693	4.5198		5.2902	5.2902	3.6622	3.6622	6.4341
H20	4.1966	2.0284	4.1966	4.5890	2.7500	2.7500	5.2443	0.9810	5.2443	6.0431	3.1590	3.1590	4.6361	2.8618	4.6361	4.5198	2.6693	2.6693	5.2902		5.2902	6.4341	3.6622	3.6622
H21	4.1966	4.1966	2.0284	2.7500	4.5890	2.7500	5.2443	5.2443	0.9810	3.1590	6.0431	3.1590	4.6361	4.6361	2.8618	2.6693	4.5198	2.6693	5.2902	5.2902		3.6622	6.4341	3.6622
H22	2.7500	4.5890	2.7500	2.0284	4.1966	4.1966	3.1590	6.0431	3.1590	0.9810	5.2443	5.2443	2.6693	4.5198	2.6693	2.8618	4.6361	4.6361	3.6622	6.4341	3.6622		5.2902	5.2902
H23	2.7500	2.7500	4.5890	4.1966	2.0284	4.1966	3.1590	3.1590	6.0431	5.2443	0.9810	5.2443	2.6693	2.6693	4.5198	4.6361	2.8618	4.6361	3.6622	3.6622	6.4341	5.2902		5.2902
H24	4.5890	2.7500	2.7500	4.1966	4.1966	2.0284	6.0431	3.1590	3.1590	5.2443	5.2443	0.9810	4.5198	2.6693	2.6693	4.6361	4.6361	2.8618	6.4341	3.6622	3.6622	5.2902	5.2902

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.494	C1	C4	O10	113.083
C1	C4	H16	108.896	C1	C5	C2	109.494
C1	C5	O11	113.083	C1	C5	H17	108.896
C1	O7	H19	111.237	C2	C5	O11	113.083
C2	C5	H17	108.896	C2	C6	C3	109.494
C2	C6	O12	113.083	C2	C6	H18	108.896
C2	O8	H20	111.237	C3	C4	O10	113.083
C3	C4	H16	108.896	C3	C6	O12	113.083
C3	C6	H18	108.896	C3	O9	H21	111.237
C4	C1	C5	109.494	C4	C1	O7	113.083
C4	C1	H13	108.896	C4	C3	C6	109.494
C4	C3	O9	113.083	C4	C3	H15	108.896
C4	O10	H22	111.237	C5	C1	O7	113.083
C5	C1	H13	108.896	C5	C2	C6	109.494
C5	C2	O8	113.083	C5	C2	H14	108.896
C5	O11	H23	111.237	C6	C2	O8	113.083
C6	C2	H14	108.896	C6	C3	O9	113.083
C6	C3	H15	108.896	C6	O12	H24	111.237
O7	C1	H13	103.082	O8	C2	H14	103.082
O9	C3	H15	103.082	O10	C4	H16	103.082
O11	C5	H17	103.082	O12	C6	H18	103.082

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.069
2	C	-0.069
3	C	-0.069
4	C	-0.069
5	C	-0.069
6	C	-0.069
7	O	-0.383
8	O	-0.383
9	O	-0.383
10	O	-0.383
11	O	-0.383
12	O	-0.383
13	H	0.114
14	H	0.114
15	H	0.114
16	H	0.114
17	H	0.114
18	H	0.114
19	H	0.337
20	H	0.337
21	H	0.337
22	H	0.337
23	H	0.337
24	H	0.337

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	-89.117	0.000	0.000
y	0.000	-89.117	0.000
z	0.000	0.000	-56.931

Traceless
	x	y	z
x	-16.093	0.000	0.000
y	0.000	-16.093	0.000
z	0.000	0.000	32.186

Polar
3z²-r²	64.371
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	13.470	0.000	0.000
y	0.000	13.474	0.000
z	0.000	0.000	12.295

<r²> (average value of r²) Å²

<r²>	490.611
(<r²>)^1/2	22.150

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)