CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-686.716513
Energy at 298.15K
HF Energy	-686.716513
Nuclear repulsion energy	808.725054

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3457	3431	0.00
2	A_1g	2953	2930	0.00
3	A_1g	1408	1397	0.00
4	A_1g	1307	1297	0.00
5	A_1g	1074	1066	0.00
6	A_1g	966	959	0.00
7	A_1g	418	415	0.00
8	A_1g	117	116	0.00
9	A_1u	1298	1288	0.00
10	A_1u	940	933	0.00
11	A_1u	321	319	0.00
12	A_1u	100	99	0.00
13	A_2g	1169	1160	0.00
14	A_2g	599	594	0.00
15	A_2g	120i	119i	0.00
16	A_2u	3457	3431	0.04
17	A_2u	2986	2963	152.91
18	A_2u	1413	1403	32.28
19	A_2u	1245	1236	1.99
20	A_2u	1031	1023	25.23
21	A_2u	538	534	0.06
22	A_2u	222	220	25.75
23	E_g	3457	3430	0.00
23	E_g	3457	3430	0.00
24	E_g	2960	2937	0.00
24	E_g	2960	2937	0.00
25	E_g	1392	1382	0.00
25	E_g	1392	1382	0.00
26	E_g	1344	1334	0.00
26	E_g	1344	1334	0.00
27	E_g	1188	1179	0.00
27	E_g	1188	1179	0.00
28	E_g	1037	1029	0.00
28	E_g	1037	1029	0.00
29	E_g	918	911	0.00
29	E_g	918	911	0.00
30	E_g	395	392	0.00
30	E_g	395	392	0.00
31	E_g	355	352	0.00
31	E_g	355	352	0.00
32	E_g	297	295	0.00
32	E_g	297	295	0.00
33	E_g	93	92	0.00
33	E_g	93	92	0.00
34	E_u	3456	3430	21.08
34	E_u	3456	3430	21.08
35	E_u	2945	2923	0.18
35	E_u	2945	2923	0.18
36	E_u	1386	1375	57.40
36	E_u	1386	1375	57.39
37	E_u	1338	1328	50.44
37	E_u	1338	1328	50.44
38	E_u	1171	1162	83.48
38	E_u	1171	1162	83.47
39	E_u	1046	1038	71.06
39	E_u	1046	1038	71.09
40	E_u	903	896	279.30
40	E_u	903	896	279.23
41	E_u	607	602	11.05
41	E_u	607	602	11.05
42	E_u	289	287	102.29
42	E_u	289	287	102.28
43	E_u	140	138	319.12
43	E_u	140	138	319.10
44	E_u	69	69	13.80
44	E_u	69	69	13.78

Unscaled Zero Point Vibrational Energy (zpe) 40233.8 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 39928.0 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 BLYP/6-31G

A	B	C
0.03127	0.03127	0.01632

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

Geometric Data calculated at BLYP/6-31G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.276	0.737	0.259
C2	0.000	-1.473	0.259
C3	1.276	0.737	0.259
C4	0.000	1.473	-0.259
C5	-1.276	-0.737	-0.259
C6	1.276	-0.737	-0.259
O7	-2.513	1.451	-0.036
O8	0.000	-2.902	-0.036
O9	2.513	1.451	-0.036
O10	0.000	2.902	0.036
O11	-2.513	-1.451	0.036
O12	2.513	-1.451	0.036
H13	-1.256	0.725	1.365
H14	0.000	-1.451	1.365
H15	1.256	0.725	1.365
H16	0.000	1.451	-1.365
H17	-1.256	-0.725	-1.365
H18	1.256	-0.725	-1.365
H19	-2.632	1.519	-1.018
H20	0.000	-3.039	-1.018
H21	2.632	1.519	-1.018
H22	0.000	3.039	1.018
H23	-2.632	-1.519	1.018
H24	2.632	-1.519	1.018

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		2.5519	2.5519	1.5614	1.5614	2.9917	1.4586	3.8672	3.8672	2.5232	2.5232	4.3811	1.1068	2.7634	2.7634	2.1849	2.1849	3.3444	2.0202	4.1849	4.1849	2.7396	2.7396	4.5757
C2	2.5519		2.5519	2.9917	1.5614	1.5614	3.8672	1.4586	3.8672	4.3811	2.5232	2.5232	2.7634	1.1068	2.7634	3.3444	2.1849	2.1849	4.1849	2.0202	4.1849	4.5757	2.7396	2.7396
C3	2.5519	2.5519		1.5614	2.9917	1.5614	3.8672	3.8672	1.4586	2.5232	4.3811	2.5232	2.7634	2.7634	1.1068	2.1849	3.3444	2.1849	4.1849	4.1849	2.0202	2.7396	4.5757	2.7396
C4	1.5614	2.9917	1.5614		2.5519	2.5519	2.5232	4.3811	2.5232	1.4586	3.8672	3.8672	2.1849	3.3444	2.1849	1.1068	2.7634	2.7634	2.7396	4.5757	2.7396	2.0202	4.1849	4.1849
C5	1.5614	1.5614	2.9917	2.5519		2.5519	2.5232	2.5232	4.3811	3.8672	1.4586	3.8672	2.1849	2.1849	3.3444	2.7634	1.1068	2.7634	2.7396	2.7396	4.5757	4.1849	2.0202	4.1849
C6	2.9917	1.5614	1.5614	2.5519	2.5519		4.3811	2.5232	2.5232	3.8672	3.8672	1.4586	3.3444	2.1849	2.1849	2.7634	2.7634	1.1068	4.5757	2.7396	2.7396	4.1849	4.1849	2.0202
O7	1.4586	3.8672	3.8672	2.5232	2.5232	4.3811		5.0265	5.0265	2.9029	2.9029	5.8045	2.0171	4.0862	4.0862	2.8432	2.8432	4.5511	0.9923	5.2384	5.2384	3.1541	3.1541	6.0336
O8	3.8672	1.4586	3.8672	4.3811	2.5232	2.5232	5.0265		5.0265	5.8045	2.9029	2.9029	4.0862	2.0171	4.0862	4.5511	2.8432	2.8432	5.2384	0.9923	5.2384	6.0336	3.1541	3.1541
O9	3.8672	3.8672	1.4586	2.5232	4.3811	2.5232	5.0265	5.0265		2.9029	5.8045	2.9029	4.0862	4.0862	2.0171	2.8432	4.5511	2.8432	5.2384	5.2384	0.9923	3.1541	6.0336	3.1541
O10	2.5232	4.3811	2.5232	1.4586	3.8672	3.8672	2.9029	5.8045	2.9029		5.0265	5.0265	2.8432	4.5511	2.8432	2.0171	4.0862	4.0862	3.1541	6.0336	3.1541	0.9923	5.2384	5.2384
O11	2.5232	2.5232	4.3811	3.8672	1.4586	3.8672	2.9029	2.9029	5.8045	5.0265		5.0265	2.8432	2.8432	4.5511	4.0862	2.0171	4.0862	3.1541	3.1541	6.0336	5.2384	0.9923	5.2384
O12	4.3811	2.5232	2.5232	3.8672	3.8672	1.4586	5.8045	2.9029	2.9029	5.0265	5.0265		4.5511	2.8432	2.8432	4.0862	4.0862	2.0171	6.0336	3.1541	3.1541	5.2384	5.2384	0.9923
H13	1.1068	2.7634	2.7634	2.1849	2.1849	3.3444	2.0171	4.0862	4.0862	2.8432	2.8432	4.5511		2.5124	2.5124	3.0916	3.0916	3.9837	2.8642	4.6290	4.6290	2.6553	2.6553	4.5027
H14	2.7634	1.1068	2.7634	3.3444	2.1849	2.1849	4.0862	2.0171	4.0862	4.5511	2.8432	2.8432	2.5124		2.5124	3.9837	3.0916	3.0916	4.6290	2.8642	4.6290	4.5027	2.6553	2.6553
H15	2.7634	2.7634	1.1068	2.1849	3.3444	2.1849	4.0862	4.0862	2.0171	2.8432	4.5511	2.8432	2.5124	2.5124		3.0916	3.9837	3.0916	4.6290	4.6290	2.8642	2.6553	4.5027	2.6553
H16	2.1849	3.3444	2.1849	1.1068	2.7634	2.7634	2.8432	4.5511	2.8432	2.0171	4.0862	4.0862	3.0916	3.9837	3.0916		2.5124	2.5124	2.6553	4.5027	2.6553	2.8642	4.6290	4.6290
H17	2.1849	2.1849	3.3444	2.7634	1.1068	2.7634	2.8432	2.8432	4.5511	4.0862	2.0171	4.0862	3.0916	3.0916	3.9837	2.5124		2.5124	2.6553	2.6553	4.5027	4.6290	2.8642	4.6290
H18	3.3444	2.1849	2.1849	2.7634	2.7634	1.1068	4.5511	2.8432	2.8432	4.0862	4.0862	2.0171	3.9837	3.0916	3.0916	2.5124	2.5124		4.5027	2.6553	2.6553	4.6290	4.6290	2.8642
H19	2.0202	4.1849	4.1849	2.7396	2.7396	4.5757	0.9923	5.2384	5.2384	3.1541	3.1541	6.0336	2.8642	4.6290	4.6290	2.6553	2.6553	4.5027		5.2634	5.2634	3.6583	3.6583	6.4099
H20	4.1849	2.0202	4.1849	4.5757	2.7396	2.7396	5.2384	0.9923	5.2384	6.0336	3.1541	3.1541	4.6290	2.8642	4.6290	4.5027	2.6553	2.6553	5.2634		5.2634	6.4099	3.6583	3.6583
H21	4.1849	4.1849	2.0202	2.7396	4.5757	2.7396	5.2384	5.2384	0.9923	3.1541	6.0336	3.1541	4.6290	4.6290	2.8642	2.6553	4.5027	2.6553	5.2634	5.2634		3.6583	6.4099	3.6583
H22	2.7396	4.5757	2.7396	2.0202	4.1849	4.1849	3.1541	6.0336	3.1541	0.9923	5.2384	5.2384	2.6553	4.5027	2.6553	2.8642	4.6290	4.6290	3.6583	6.4099	3.6583		5.2634	5.2634
H23	2.7396	2.7396	4.5757	4.1849	2.0202	4.1849	3.1541	3.1541	6.0336	5.2384	0.9923	5.2384	2.6553	2.6553	4.5027	4.6290	2.8642	4.6290	3.6583	3.6583	6.4099	5.2634		5.2634
H24	4.5757	2.7396	2.7396	4.1849	4.1849	2.0202	6.0336	3.1541	3.1541	5.2384	5.2384	0.9923	4.5027	2.6553	2.6553	4.6290	4.6290	2.8642	6.4099	3.6583	3.6583	5.2634	5.2634

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.606	C1	C4	O10	113.288
C1	C4	H16	108.742	C1	C5	C2	109.606
C1	C5	O11	113.288	C1	C5	H17	108.742
C1	O7	H19	109.554	C2	C5	O11	113.288
C2	C5	H17	108.742	C2	C6	C3	109.606
C2	C6	O12	113.288	C2	C6	H18	108.742
C2	O8	H20	109.554	C3	C4	O10	113.288
C3	C4	H16	108.742	C3	C6	O12	113.288
C3	C6	H18	108.742	C3	O9	H21	109.554
C4	C1	C5	109.606	C4	C1	O7	113.288
C4	C1	H13	108.742	C4	C3	C6	109.606
C4	C3	O9	113.288	C4	C3	H15	108.742
C4	O10	H22	109.554	C5	C1	O7	113.288
C5	C1	H13	108.742	C5	C2	C6	109.606
C5	C2	O8	113.288	C5	C2	H14	108.742
C5	O11	H23	109.554	C6	C2	O8	113.288
C6	C2	H14	108.742	C6	C3	O9	113.288
C6	C3	H15	108.742	C6	O12	H24	109.554
O7	C1	H13	102.813	O8	C2	H14	102.813
O9	C3	H15	102.813	O10	C4	H16	102.813
O11	C5	H17	102.813	O12	C6	H18	102.813

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.076
2	C	0.076
3	C	0.076
4	C	0.076
5	C	0.076
6	C	0.076
7	O	-0.527
8	O	-0.527
9	O	-0.527
10	O	-0.527
11	O	-0.527
12	O	-0.527
13	H	0.111
14	H	0.111
15	H	0.111
16	H	0.111
17	H	0.111
18	H	0.111
19	H	0.341
20	H	0.341
21	H	0.341
22	H	0.341
23	H	0.341
24	H	0.341

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	-86.222	0.000	0.000
y	0.000	-86.222	0.000
z	0.000	0.000	-57.111

Traceless
	x	y	z
x	-14.556	0.000	0.000
y	0.000	-14.556	0.000
z	0.000	0.000	29.111

Polar
3z²-r²	58.222
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	13.082	0.000	0.000
y	0.000	13.082	0.000
z	0.000	0.000	11.734

<r²> (average value of r²) Å²

<r²>	618.091
(<r²>)^1/2	24.861

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: BLYP/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: BLYP/6-31G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)