CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-687.083524
Energy at 298.15K
HF Energy	-687.083524
Nuclear repulsion energy	832.551073

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3877	3723	0.00
2	A_1g	3008	2888	0.00
3	A_1g	1451	1393	0.00
4	A_1g	1349	1295	0.00
5	A_1g	1221	1172	0.00
6	A_1g	1014	974	0.00
7	A_1g	450	432	0.00
8	A_1g	122	117	0.00
9	A_1u	1336	1283	0.00
10	A_1u	1036	994	0.00
11	A_1u	315	303	0.00
12	A_1u	51i	49i	0.00
13	A_2g	1165	1118	0.00
14	A_2g	640	614	0.00
15	A_2g	53	51	0.00
16	A_2u	3876	3721	123.47
17	A_2u	3039	2917	188.21
18	A_2u	1451	1393	25.72
19	A_2u	1290	1239	0.96
20	A_2u	1151	1105	27.25
21	A_2u	580	557	0.58
22	A_2u	224	215	24.64
23	E_g	3876	3721	0.00
23	E_g	3876	3721	0.00
24	E_g	3016	2896	0.00
24	E_g	3016	2896	0.00
25	E_g	1431	1374	0.00
25	E_g	1431	1374	0.00
26	E_g	1392	1336	0.00
26	E_g	1392	1336	0.00
27	E_g	1212	1164	0.00
27	E_g	1212	1164	0.00
28	E_g	1162	1116	0.00
28	E_g	1162	1116	0.00
29	E_g	1033	992	0.00
29	E_g	1033	992	0.00
30	E_g	409	393	0.00
30	E_g	409	393	0.00
31	E_g	363	349	0.00
31	E_g	363	349	0.00
32	E_g	284	272	0.00
32	E_g	284	272	0.00
33	E_g	56	54	0.00
33	E_g	56	53	0.00
34	E_u	3876	3721	30.42
34	E_u	3876	3721	30.51
35	E_u	3003	2883	1.76
35	E_u	3003	2883	1.83
36	E_u	1428	1371	131.16
36	E_u	1428	1371	130.96
37	E_u	1365	1311	30.65
37	E_u	1365	1311	30.71
38	E_u	1206	1158	207.45
38	E_u	1206	1158	207.17
39	E_u	1165	1118	26.88
39	E_u	1165	1118	26.89
40	E_u	1003	963	250.55
40	E_u	1003	963	250.35
41	E_u	625	600	6.49
41	E_u	625	600	6.49
42	E_u	312	299	94.65
42	E_u	312	299	94.45
43	E_u	159	153	272.94
43	E_u	159	153	273.02
44	E_u	69	66	6.93
44	E_u	69	66	6.94

Unscaled Zero Point Vibrational Energy (zpe) 42741.0 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 41035.7 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 B1B95/6-311G**

A	B	C
0.03313	0.03313	0.01731

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

Geometric Data calculated at B1B95/6-311G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.254	0.724	0.248
C2	0.000	-1.448	0.248
C3	1.254	0.724	0.248
C4	0.000	1.448	-0.248
C5	-1.254	-0.724	-0.248
C6	1.254	-0.724	-0.248
O7	-2.436	1.407	-0.059
O8	0.000	-2.813	-0.059
O9	2.436	1.407	-0.059
O10	0.000	2.813	0.059
O11	-2.436	-1.407	0.059
O12	2.436	-1.407	0.059
H13	-1.224	0.707	1.346
H14	0.000	-1.413	1.346
H15	1.224	0.707	1.346
H16	0.000	1.413	-1.346
H17	-1.224	-0.707	-1.346
H18	1.224	-0.707	-1.346
H19	-2.522	1.456	-1.013
H20	0.000	-2.912	-1.013
H21	2.522	1.456	-1.013
H22	0.000	2.912	1.013
H23	-2.522	-1.456	1.013
H24	2.522	-1.456	1.013

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		2.5076	2.5076	1.5305	1.5305	2.9378	1.3996	3.7653	3.7653	2.4440	2.4440	4.2652	1.0985	2.7101	2.7101	2.1421	2.1421	3.2751	1.9323	4.0474	4.0474	2.6352	2.6352	4.4263
C2	2.5076		2.5076	2.9378	1.5305	1.5305	3.7653	1.3996	3.7653	4.2652	2.4440	2.4440	2.7101	1.0985	2.7101	3.2751	2.1421	2.1421	4.0474	1.9323	4.0474	4.4263	2.6352	2.6352
C3	2.5076	2.5076		1.5305	2.9378	1.5305	3.7653	3.7653	1.3996	2.4440	4.2652	2.4440	2.7101	2.7101	1.0985	2.1421	3.2751	2.1421	4.0474	4.0474	1.9323	2.6352	4.4263	2.6352
C4	1.5305	2.9378	1.5305		2.5076	2.5076	2.4440	4.2652	2.4440	1.3996	3.7653	3.7653	2.1421	3.2751	2.1421	1.0985	2.7101	2.7101	2.6352	4.4263	2.6352	1.9323	4.0474	4.0474
C5	1.5305	1.5305	2.9378	2.5076		2.5076	2.4440	2.4440	4.2652	3.7653	1.3996	3.7653	2.1421	2.1421	3.2751	2.7101	1.0985	2.7101	2.6352	2.6352	4.4263	4.0474	1.9323	4.0474
C6	2.9378	1.5305	1.5305	2.5076	2.5076		4.2652	2.4440	2.4440	3.7653	3.7653	1.3996	3.2751	2.1421	2.1421	2.7101	2.7101	1.0985	4.4263	2.6352	2.6352	4.0474	4.0474	1.9323
O7	1.3996	3.7653	3.7653	2.4440	2.4440	4.2652		4.8727	4.8727	2.8157	2.8157	5.6277	1.9835	3.9826	3.9826	2.7555	2.7555	4.4181	0.9590	5.0493	5.0493	3.0578	3.0578	5.8246
O8	3.7653	1.3996	3.7653	4.2652	2.4440	2.4440	4.8727		4.8727	5.6277	2.8157	2.8157	3.9826	1.9835	3.9826	4.4181	2.7555	2.7555	5.0493	0.9590	5.0493	5.8246	3.0578	3.0578
O9	3.7653	3.7653	1.3996	2.4440	4.2652	2.4440	4.8727	4.8727		2.8157	5.6277	2.8157	3.9826	3.9826	1.9835	2.7555	4.4181	2.7555	5.0493	5.0493	0.9590	3.0578	5.8246	3.0578
O10	2.4440	4.2652	2.4440	1.3996	3.7653	3.7653	2.8157	5.6277	2.8157		4.8727	4.8727	2.7555	4.4181	2.7555	1.9835	3.9826	3.9826	3.0578	5.8246	3.0578	0.9590	5.0493	5.0493
O11	2.4440	2.4440	4.2652	3.7653	1.3996	3.7653	2.8157	2.8157	5.6277	4.8727		4.8727	2.7555	2.7555	4.4181	3.9826	1.9835	3.9826	3.0578	3.0578	5.8246	5.0493	0.9590	5.0493
O12	4.2652	2.4440	2.4440	3.7653	3.7653	1.3996	5.6277	2.8157	2.8157	4.8727	4.8727		4.4181	2.7555	2.7555	3.9826	3.9826	1.9835	5.8246	3.0578	3.0578	5.0493	5.0493	0.9590
H13	1.0985	2.7101	2.7101	2.1421	2.1421	3.2751	1.9835	3.9826	3.9826	2.7555	2.7555	4.4181		2.4476	2.4476	3.0406	3.0406	3.9033	2.7948	4.4895	4.4895	2.5441	2.5441	4.3379
H14	2.7101	1.0985	2.7101	3.2751	2.1421	2.1421	3.9826	1.9835	3.9826	4.4181	2.7555	2.7555	2.4476		2.4476	3.9033	3.0406	3.0406	4.4895	2.7948	4.4895	4.3379	2.5441	2.5441
H15	2.7101	2.7101	1.0985	2.1421	3.2751	2.1421	3.9826	3.9826	1.9835	2.7555	4.4181	2.7555	2.4476	2.4476		3.0406	3.9033	3.0406	4.4895	4.4895	2.7948	2.5441	4.3379	2.5441
H16	2.1421	3.2751	2.1421	1.0985	2.7101	2.7101	2.7555	4.4181	2.7555	1.9835	3.9826	3.9826	3.0406	3.9033	3.0406		2.4476	2.4476	2.5441	4.3379	2.5441	2.7948	4.4895	4.4895
H17	2.1421	2.1421	3.2751	2.7101	1.0985	2.7101	2.7555	2.7555	4.4181	3.9826	1.9835	3.9826	3.0406	3.0406	3.9033	2.4476		2.4476	2.5441	2.5441	4.3379	4.4895	2.7948	4.4895
H18	3.2751	2.1421	2.1421	2.7101	2.7101	1.0985	4.4181	2.7555	2.7555	3.9826	3.9826	1.9835	3.9033	3.0406	3.0406	2.4476	2.4476		4.3379	2.5441	2.5441	4.4895	4.4895	2.7948
H19	1.9323	4.0474	4.0474	2.6352	2.6352	4.4263	0.9590	5.0493	5.0493	3.0578	3.0578	5.8246	2.7948	4.4895	4.4895	2.5441	2.5441	4.3379		5.0436	5.0436	3.5472	3.5472	6.1661
H20	4.0474	1.9323	4.0474	4.4263	2.6352	2.6352	5.0493	0.9590	5.0493	5.8246	3.0578	3.0578	4.4895	2.7948	4.4895	4.3379	2.5441	2.5441	5.0436		5.0436	6.1661	3.5472	3.5472
H21	4.0474	4.0474	1.9323	2.6352	4.4263	2.6352	5.0493	5.0493	0.9590	3.0578	5.8246	3.0578	4.4895	4.4895	2.7948	2.5441	4.3379	2.5441	5.0436	5.0436		3.5472	6.1661	3.5472
H22	2.6352	4.4263	2.6352	1.9323	4.0474	4.0474	3.0578	5.8246	3.0578	0.9590	5.0493	5.0493	2.5441	4.3379	2.5441	2.7948	4.4895	4.4895	3.5472	6.1661	3.5472		5.0436	5.0436
H23	2.6352	2.6352	4.4263	4.0474	1.9323	4.0474	3.0578	3.0578	5.8246	5.0493	0.9590	5.0493	2.5441	2.5441	4.3379	4.4895	2.7948	4.4895	3.5472	3.5472	6.1661	5.0436		5.0436
H24	4.4263	2.6352	2.6352	4.0474	4.0474	1.9323	5.8246	3.0578	3.0578	5.0493	5.0493	0.9590	4.3379	2.5441	2.5441	4.4895	4.4895	2.7948	6.1661	3.5472	3.5472	5.0436	5.0436

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.015	C1	C4	O10	112.974
C1	C4	H16	108.011	C1	C5	C2	110.015
C1	C5	O11	112.974	C1	C5	H17	108.011
C1	O7	H19	108.580	C2	C5	O11	112.974
C2	C5	H17	108.011	C2	C6	C3	110.015
C2	C6	O12	112.974	C2	C6	H18	108.011
C2	O8	H20	108.580	C3	C4	O10	112.974
C3	C4	H16	108.011	C3	C6	O12	112.974
C3	C6	H18	108.011	C3	O9	H21	108.580
C4	C1	C5	110.015	C4	C1	O7	112.974
C4	C1	H13	108.011	C4	C3	C6	110.015
C4	C3	O9	112.974	C4	C3	H15	108.011
C4	O10	H22	108.580	C5	C1	O7	112.974
C5	C1	H13	108.011	C5	C2	C6	110.015
C5	C2	O8	112.974	C5	C2	H14	108.011
C5	O11	H23	108.580	C6	C2	O8	112.974
C6	C2	H14	108.011	C6	C3	O9	112.974
C6	C3	H15	108.011	C6	O12	H24	108.580
O7	C1	H13	104.480	O8	C2	H14	104.480
O9	C3	H15	104.480	O10	C4	H16	104.480
O11	C5	H17	104.480	O12	C6	H18	104.480

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.006
2	C	0.006
3	C	0.006
4	C	0.006
5	C	0.006
6	C	0.006
7	O	-0.356
8	O	-0.356
9	O	-0.356
10	O	-0.356
11	O	-0.356
12	O	-0.356
13	H	0.116
14	H	0.116
15	H	0.116
16	H	0.116
17	H	0.116
18	H	0.116
19	H	0.235
20	H	0.235
21	H	0.235
22	H	0.235
23	H	0.235
24	H	0.235

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	-83.407	0.000	0.000
y	0.000	-83.407	0.000
z	0.000	0.000	-56.269

Traceless
	x	y	z
x	-13.569	0.000	0.000
y	0.000	-13.569	0.000
z	0.000	0.000	27.137

Polar
3z²-r²	54.275
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	12.792	0.000	0.000
y	0.000	12.789	0.001
z	0.000	0.001	11.797

<r²> (average value of r²) Å²

<r²>	584.059
(<r²>)^1/2	24.167

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B1B95/6-311G**

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: B1B95/6-311G**

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)