CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-687.419626
Energy at 298.15K
HF Energy	-687.419626
Nuclear repulsion energy	825.413988

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3795	3664	0.00
2	A_1g	2997	2894	0.00
3	A_1g	1445	1395	0.00
4	A_1g	1337	1290	0.00
5	A_1g	1158	1118	0.00
6	A_1g	1009	974	0.00
7	A_1g	440	425	0.00
8	A_1g	115	111	0.00
9	A_1u	1337	1291	0.00
10	A_1u	1004	970	0.00
11	A_1u	326	315	0.00
12	A_1u	31	30	0.00
13	A_2g	1189	1148	0.00
14	A_2g	644	621	0.00
15	A_2g	73i	70i	0.00
16	A_2u	3793	3662	99.27
17	A_2u	3030	2925	156.77
18	A_2u	1448	1398	18.08
19	A_2u	1267	1223	2.14
20	A_2u	1118	1080	29.43
21	A_2u	569	550	0.23
22	A_2u	236	228	26.49
23	E_g	3793	3662	0.00
23	E_g	3793	3662	0.00
24	E_g	3004	2900	0.00
24	E_g	3004	2900	0.00
25	E_g	1428	1379	0.00
25	E_g	1428	1379	0.00
26	E_g	1386	1338	0.00
26	E_g	1386	1338	0.00
27	E_g	1206	1164	0.00
27	E_g	1206	1164	0.00
28	E_g	1126	1087	0.00
28	E_g	1126	1087	0.00
29	E_g	997	963	0.00
29	E_g	997	963	0.00
30	E_g	412	398	0.00
30	E_g	412	398	0.00
31	E_g	374	362	0.00
31	E_g	374	362	0.00
32	E_g	294	284	0.00
32	E_g	294	284	0.00
33	E_g	77	75	0.00
33	E_g	77	75	0.00
34	E_u	3794	3662	33.88
34	E_u	3794	3662	33.87
35	E_u	2990	2887	2.69
35	E_u	2990	2887	2.70
36	E_u	1426	1377	88.72
36	E_u	1426	1377	88.72
37	E_u	1366	1318	40.75
37	E_u	1366	1318	40.75
38	E_u	1202	1161	133.92
38	E_u	1202	1161	133.91
39	E_u	1124	1085	75.64
39	E_u	1124	1085	75.66
40	E_u	981	947	264.24
40	E_u	981	947	264.19
41	E_u	634	612	7.61
41	E_u	634	612	7.61
42	E_u	311	301	71.57
42	E_u	311	301	71.57
43	E_u	143	138	299.63
43	E_u	143	138	299.66
44	E_u	66	64	10.91
44	E_u	66	64	10.93

Unscaled Zero Point Vibrational Energy (zpe) 42243.5 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 40781.8 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/TZVP

A	B	C
0.03254	0.03254	0.01701

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

Geometric Data calculated at B3LYP/TZVP

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.267	0.731	0.244
C2	0.000	-1.463	0.244
C3	1.267	0.731	0.244
C4	0.000	1.463	-0.244
C5	-1.267	-0.731	-0.244
C6	1.267	-0.731	-0.244
O7	-2.457	1.418	-0.085
O8	0.000	-2.837	-0.085
O9	2.457	1.418	-0.085
O10	0.000	2.837	0.085
O11	-2.457	-1.418	0.085
O12	2.457	-1.418	0.085
H13	-1.259	0.727	1.342
H14	0.000	-1.453	1.342
H15	1.259	0.727	1.342
H16	0.000	1.453	-1.342
H17	-1.259	-0.727	-1.342
H18	1.259	-0.727	-1.342
H19	-2.545	1.469	-1.045
H20	0.000	-2.938	-1.045
H21	2.545	1.469	-1.045
H22	0.000	2.938	1.045
H23	-2.545	-1.469	1.045
H24	2.545	-1.469	1.045

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		2.5333	2.5333	1.5418	1.5418	2.9656	1.4129	3.8004	3.8004	2.4621	2.4621	4.3022	1.0978	2.7535	2.7535	2.1540	2.1540	3.3190	1.9592	4.0904	4.0904	2.6678	2.6678	4.4733
C2	2.5333		2.5333	2.9656	1.5418	1.5418	3.8004	1.4129	3.8004	4.3022	2.4621	2.4621	2.7535	1.0978	2.7535	3.3190	2.1540	2.1540	4.0904	1.9592	4.0904	4.4733	2.6678	2.6678
C3	2.5333	2.5333		1.5418	2.9656	1.5418	3.8004	3.8004	1.4129	2.4621	4.3022	2.4621	2.7535	2.7535	1.0978	2.1540	3.3190	2.1540	4.0904	4.0904	1.9592	2.6678	4.4733	2.6678
C4	1.5418	2.9656	1.5418		2.5333	2.5333	2.4621	4.3022	2.4621	1.4129	3.8004	3.8004	2.1540	3.3190	2.1540	1.0978	2.7535	2.7535	2.6678	4.4733	2.6678	1.9592	4.0904	4.0904
C5	1.5418	1.5418	2.9656	2.5333		2.5333	2.4621	2.4621	4.3022	3.8004	1.4129	3.8004	2.1540	2.1540	3.3190	2.7535	1.0978	2.7535	2.6678	2.6678	4.4733	4.0904	1.9592	4.0904
C6	2.9656	1.5418	1.5418	2.5333	2.5333		4.3022	2.4621	2.4621	3.8004	3.8004	1.4129	3.3190	2.1540	2.1540	2.7535	2.7535	1.0978	4.4733	2.6678	2.6678	4.0904	4.0904	1.9592
O7	1.4129	3.8004	3.8004	2.4621	2.4621	4.3022		4.9132	4.9132	2.8417	2.8417	5.6758	1.9875	4.0394	4.0394	2.7594	2.7594	4.4700	0.9649	5.0927	5.0927	3.1021	3.1021	5.8845
O8	3.8004	1.4129	3.8004	4.3022	2.4621	2.4621	4.9132		4.9132	5.6758	2.8417	2.8417	4.0394	1.9875	4.0394	4.4700	2.7594	2.7594	5.0927	0.9649	5.0927	5.8845	3.1021	3.1021
O9	3.8004	3.8004	1.4129	2.4621	4.3022	2.4621	4.9132	4.9132		2.8417	5.6758	2.8417	4.0394	4.0394	1.9875	2.7594	4.4700	2.7594	5.0927	5.0927	0.9649	3.1021	5.8845	3.1021
O10	2.4621	4.3022	2.4621	1.4129	3.8004	3.8004	2.8417	5.6758	2.8417		4.9132	4.9132	2.7594	4.4700	2.7594	1.9875	4.0394	4.0394	3.1021	5.8845	3.1021	0.9649	5.0927	5.0927
O11	2.4621	2.4621	4.3022	3.8004	1.4129	3.8004	2.8417	2.8417	5.6758	4.9132		4.9132	2.7594	2.7594	4.4700	4.0394	1.9875	4.0394	3.1021	3.1021	5.8845	5.0927	0.9649	5.0927
O12	4.3022	2.4621	2.4621	3.8004	3.8004	1.4129	5.6758	2.8417	2.8417	4.9132	4.9132		4.4700	2.7594	2.7594	4.0394	4.0394	1.9875	5.8845	3.1021	3.1021	5.0927	5.0927	0.9649
H13	1.0978	2.7535	2.7535	2.1540	2.1540	3.3190	1.9875	4.0394	4.0394	2.7594	2.7594	4.4700		2.5170	2.5170	3.0516	3.0516	3.9557	2.8109	4.5510	4.5510	2.5620	2.5620	4.4016
H14	2.7535	1.0978	2.7535	3.3190	2.1540	2.1540	4.0394	1.9875	4.0394	4.4700	2.7594	2.7594	2.5170		2.5170	3.9557	3.0516	3.0516	4.5510	2.8109	4.5510	4.4016	2.5620	2.5620
H15	2.7535	2.7535	1.0978	2.1540	3.3190	2.1540	4.0394	4.0394	1.9875	2.7594	4.4700	2.7594	2.5170	2.5170		3.0516	3.9557	3.0516	4.5510	4.5510	2.8109	2.5620	4.4016	2.5620
H16	2.1540	3.3190	2.1540	1.0978	2.7535	2.7535	2.7594	4.4700	2.7594	1.9875	4.0394	4.0394	3.0516	3.9557	3.0516		2.5170	2.5170	2.5620	4.4016	2.5620	2.8109	4.5510	4.5510
H17	2.1540	2.1540	3.3190	2.7535	1.0978	2.7535	2.7594	2.7594	4.4700	4.0394	1.9875	4.0394	3.0516	3.0516	3.9557	2.5170		2.5170	2.5620	2.5620	4.4016	4.5510	2.8109	4.5510
H18	3.3190	2.1540	2.1540	2.7535	2.7535	1.0978	4.4700	2.7594	2.7594	4.0394	4.0394	1.9875	3.9557	3.0516	3.0516	2.5170	2.5170		4.4016	2.5620	2.5620	4.5510	4.5510	2.8109
H19	1.9592	4.0904	4.0904	2.6678	2.6678	4.4733	0.9649	5.0927	5.0927	3.1021	3.1021	5.8845	2.8109	4.5510	4.5510	2.5620	2.5620	4.4016		5.0894	5.0894	3.6057	3.6057	6.2372
H20	4.0904	1.9592	4.0904	4.4733	2.6678	2.6678	5.0927	0.9649	5.0927	5.8845	3.1021	3.1021	4.5510	2.8109	4.5510	4.4016	2.5620	2.5620	5.0894		5.0894	6.2372	3.6057	3.6057
H21	4.0904	4.0904	1.9592	2.6678	4.4733	2.6678	5.0927	5.0927	0.9649	3.1021	5.8845	3.1021	4.5510	4.5510	2.8109	2.5620	4.4016	2.5620	5.0894	5.0894		3.6057	6.2372	3.6057
H22	2.6678	4.4733	2.6678	1.9592	4.0904	4.0904	3.1021	5.8845	3.1021	0.9649	5.0927	5.0927	2.5620	4.4016	2.5620	2.8109	4.5510	4.5510	3.6057	6.2372	3.6057		5.0894	5.0894
H23	2.6678	2.6678	4.4733	4.0904	1.9592	4.0904	3.1021	3.1021	5.8845	5.0927	0.9649	5.0927	2.5620	2.5620	4.4016	4.5510	2.8109	4.5510	3.6057	3.6057	6.2372	5.0894		5.0894
H24	4.4733	2.6678	2.6678	4.0904	4.0904	1.9592	5.8845	3.1021	3.1021	5.0927	5.0927	0.9649	4.4016	2.5620	2.5620	4.5510	4.5510	2.8109	6.2372	3.6057	3.6057	5.0894	5.0894

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.480	C1	C4	O10	112.801
C1	C4	H16	108.197	C1	C5	C2	110.480
C1	C5	O11	112.801	C1	C5	H17	108.197
C1	O7	H19	109.529	C2	C5	O11	112.801
C2	C5	H17	108.197	C2	C6	C3	110.480
C2	C6	O12	112.801	C2	C6	H18	108.197
C2	O8	H20	109.529	C3	C4	O10	112.801
C3	C4	H16	108.197	C3	C6	O12	112.801
C3	C6	H18	108.197	C3	O9	H21	109.529
C4	C1	C5	110.480	C4	C1	O7	112.801
C4	C1	H13	108.197	C4	C3	C6	110.480
C4	C3	O9	112.801	C4	C3	H15	108.197
C4	O10	H22	109.529	C5	C1	O7	112.801
C5	C1	H13	108.197	C5	C2	C6	110.480
C5	C2	O8	112.801	C5	C2	H14	108.197
C5	O11	H23	109.529	C6	C2	O8	112.801
C6	C2	H14	108.197	C6	C3	O9	112.801
C6	C3	H15	108.197	C6	O12	H24	109.529
O7	C1	H13	103.967	O8	C2	H14	103.967
O9	C3	H15	103.967	O10	C4	H16	103.967
O11	C5	H17	103.967	O12	C6	H18	103.967

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.079
2	C	-0.079
3	C	-0.079
4	C	-0.079
5	C	-0.079
6	C	-0.079
7	O	-0.295
8	O	-0.295
9	O	-0.295
10	O	-0.295
11	O	-0.295
12	O	-0.295
13	H	0.113
14	H	0.113
15	H	0.113
16	H	0.113
17	H	0.113
18	H	0.113
19	H	0.261
20	H	0.261
21	H	0.261
22	H	0.261
23	H	0.261
24	H	0.261

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	-86.606	0.000	0.000
y	0.000	-86.606	0.000
z	0.000	0.000	-56.755

Traceless
	x	y	z
x	-14.925	0.000	0.000
y	0.000	-14.925	0.000
z	0.000	0.000	29.851

Polar
3z²-r²	59.702
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	14.002	0.000	0.000
y	0.000	14.003	-0.000
z	0.000	-0.000	12.355

<r²> (average value of r²) Å²

<r²>	595.433
(<r²>)^1/2	24.401

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B3LYP/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)