CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-687.053031
Energy at 298.15K
HF Energy	-687.053031
Nuclear repulsion energy	830.371103

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 M06-2X/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3843	3843	0.00
2	A_1g	3024	3024	0.00
3	A_1g	1469	1469	0.00
4	A_1g	1358	1358	0.00
5	A_1g	1239	1239	0.00
6	A_1g	1023	1023	0.00
7	A_1g	454	454	0.00
8	A_1g	125	125	0.00
9	A_1u	1356	1356	0.00
10	A_1u	1051	1051	0.01
11	A_1u	330	330	0.00
12	A_1u	115i	115i	0.00
13	A_2g	1177	1177	0.00
14	A_2g	649	649	0.00
15	A_2g	101i	101i	0.00
16	A_2u	3842	3842	81.47
17	A_2u	3054	3054	165.08
18	A_2u	1468	1468	26.46
19	A_2u	1301	1301	2.30
20	A_2u	1175	1175	20.74
21	A_2u	585	585	0.56
22	A_2u	233	233	27.39
23	E_g	3842	3842	0.00
23	E_g	3842	3842	0.00
24	E_g	3030	3030	0.00
24	E_g	3030	3030	0.00
25	E_g	1445	1445	0.00
25	E_g	1444	1444	0.00
26	E_g	1411	1411	0.00
26	E_g	1411	1411	0.00
27	E_g	1219	1219	0.00
27	E_g	1219	1219	0.00
28	E_g	1183	1183	0.00
28	E_g	1183	1183	0.00
29	E_g	1047	1047	0.00
29	E_g	1047	1047	0.00
30	E_g	413	413	0.00
30	E_g	413	413	0.00
31	E_g	377	377	0.00
31	E_g	377	377	0.00
32	E_g	298	298	0.00
32	E_g	297	297	0.00
33	E_g	69i	69i	0.00
33	E_g	69i	69i	0.00
34	E_u	3842	3842	28.27
34	E_u	3842	3842	28.00
35	E_u	3017	3017	1.60
35	E_u	3017	3017	1.53
36	E_u	1446	1446	126.41
36	E_u	1445	1445	125.83
37	E_u	1379	1379	54.15
37	E_u	1379	1379	54.79
38	E_u	1222	1222	241.31
38	E_u	1222	1222	241.52
39	E_u	1176	1176	21.06
39	E_u	1175	1175	11.52
40	E_u	1017	1017	253.82
40	E_u	1017	1017	255.83
41	E_u	636	636	5.21
41	E_u	636	636	5.36
42	E_u	317	317	93.54
42	E_u	316	316	93.85
43	E_u	138	138	307.23
43	E_u	138	138	307.52
44	E_u	66	66	37.30
44	E_u	66	66	36.97

Unscaled Zero Point Vibrational Energy (zpe) 42719.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 42719.5 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 M06-2X/6-311G*

A	B	C
0.03296	0.03296	0.01723

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.259	0.727	0.246
C2	0.000	-1.454	0.246
C3	1.259	0.727	0.246
C4	0.000	1.454	-0.246
C5	-1.259	-0.727	-0.246
C6	1.259	-0.727	-0.246
O7	-2.440	1.409	-0.077
O8	0.000	-2.818	-0.077
O9	2.440	1.409	-0.077
O10	0.000	2.818	0.077
O11	-2.440	-1.409	0.077
O12	2.440	-1.409	0.077
H13	-1.243	0.718	1.346
H14	0.000	-1.435	1.346
H15	1.243	0.718	1.346
H16	0.000	1.435	-1.346
H17	-1.243	-0.718	-1.346
H18	1.243	-0.718	-1.346
H19	-2.527	1.459	-1.035
H20	0.000	-2.918	-1.035
H21	2.527	1.459	-1.035
H22	0.000	2.918	1.035
H23	-2.527	-1.459	1.035
H24	2.527	-1.459	1.035

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		2.5181	2.5181	1.5348	1.5348	2.9490	1.4018	3.7756	3.7756	2.4466	2.4466	4.2751	1.1006	2.7334	2.7334	2.1500	2.1500	3.2989	1.9451	4.0630	4.0630	2.6470	2.6470	4.4421
C2	2.5181		2.5181	2.9490	1.5348	1.5348	3.7756	1.4018	3.7756	4.2751	2.4466	2.4466	2.7334	1.1006	2.7334	3.2989	2.1500	2.1500	4.0630	1.9451	4.0630	4.4420	2.6470	2.6470
C3	2.5181	2.5181		1.5348	2.9490	1.5348	3.7756	3.7756	1.4018	2.4466	4.2751	2.4466	2.7334	2.7334	1.1006	2.1500	3.2989	2.1500	4.0630	4.0630	1.9451	2.6470	4.4421	2.6470
C4	1.5348	2.9490	1.5348		2.5181	2.5181	2.4466	4.2751	2.4466	1.4018	3.7756	3.7756	2.1500	3.2989	2.1500	1.1006	2.7334	2.7334	2.6470	4.4420	2.6470	1.9451	4.0630	4.0630
C5	1.5348	1.5348	2.9490	2.5181		2.5181	2.4466	2.4466	4.2751	3.7756	1.4018	3.7756	2.1500	2.1500	3.2989	2.7334	1.1006	2.7334	2.6470	2.6470	4.4421	4.0630	1.9451	4.0630
C6	2.9490	1.5348	1.5348	2.5181	2.5181		4.2751	2.4466	2.4466	3.7756	3.7756	1.4018	3.2989	2.1500	2.1500	2.7334	2.7334	1.1006	4.4421	2.6470	2.6470	4.0630	4.0630	1.9451
O7	1.4018	3.7756	3.7756	2.4466	2.4466	4.2751		4.8808	4.8808	2.8221	2.8221	5.6379	1.9843	4.0089	4.0089	2.7509	2.7509	4.4386	0.9631	5.0589	5.0589	3.0770	3.0770	5.8423
O8	3.7756	1.4018	3.7756	4.2751	2.4466	2.4466	4.8808		4.8808	5.6379	2.8221	2.8221	4.0089	1.9843	4.0089	4.4386	2.7509	2.7509	5.0589	0.9631	5.0589	5.8423	3.0770	3.0770
O9	3.7756	3.7756	1.4018	2.4466	4.2751	2.4466	4.8808	4.8808		2.8221	5.6379	2.8221	4.0089	4.0089	1.9843	2.7509	4.4386	2.7509	5.0589	5.0589	0.9631	3.0770	5.8423	3.0770
O10	2.4466	4.2751	2.4466	1.4018	3.7756	3.7756	2.8221	5.6379	2.8221		4.8808	4.8808	2.7509	4.4386	2.7509	1.9843	4.0089	4.0089	3.0770	5.8423	3.0770	0.9631	5.0589	5.0589
O11	2.4466	2.4466	4.2751	3.7756	1.4018	3.7756	2.8221	2.8221	5.6379	4.8808		4.8808	2.7509	2.7509	4.4386	4.0089	1.9843	4.0089	3.0770	3.0770	5.8423	5.0589	0.9631	5.0589
O12	4.2751	2.4466	2.4466	3.7756	3.7756	1.4018	5.6379	2.8221	2.8221	4.8808	4.8808		4.4386	2.7509	2.7509	4.0089	4.0089	1.9843	5.8423	3.0770	3.0770	5.0589	5.0589	0.9631
H13	1.1006	2.7334	2.7334	2.1500	2.1500	3.2989	1.9843	4.0089	4.0089	2.7509	2.7509	4.4386		2.4861	2.4861	3.0514	3.0514	3.9359	2.8050	4.5201	4.5201	2.5459	2.5459	4.3641
H14	2.7334	1.1006	2.7334	3.2989	2.1500	2.1500	4.0089	1.9843	4.0089	4.4386	2.7509	2.7509	2.4861		2.4861	3.9359	3.0514	3.0514	4.5201	2.8050	4.5201	4.3641	2.5459	2.5459
H15	2.7334	2.7334	1.1006	2.1500	3.2989	2.1500	4.0089	4.0089	1.9843	2.7509	4.4386	2.7509	2.4861	2.4861		3.0514	3.9359	3.0514	4.5201	4.5201	2.8050	2.5459	4.3641	2.5459
H16	2.1500	3.2989	2.1500	1.1006	2.7334	2.7334	2.7509	4.4386	2.7509	1.9843	4.0089	4.0089	3.0514	3.9359	3.0514		2.4861	2.4861	2.5459	4.3641	2.5459	2.8050	4.5201	4.5201
H17	2.1500	2.1500	3.2989	2.7334	1.1006	2.7334	2.7509	2.7509	4.4386	4.0089	1.9843	4.0089	3.0514	3.0514	3.9359	2.4861		2.4861	2.5459	2.5459	4.3641	4.5201	2.8050	4.5201
H18	3.2989	2.1500	2.1500	2.7334	2.7334	1.1006	4.4386	2.7509	2.7509	4.0089	4.0089	1.9843	3.9359	3.0514	3.0514	2.4861	2.4861		4.3641	2.5459	2.5459	4.5201	4.5201	2.8050
H19	1.9451	4.0630	4.0630	2.6470	2.6470	4.4421	0.9631	5.0589	5.0589	3.0770	3.0770	5.8423	2.8050	4.5201	4.5201	2.5459	2.5459	4.3641		5.0534	5.0534	3.5773	3.5773	6.1914
H20	4.0630	1.9451	4.0630	4.4420	2.6470	2.6470	5.0589	0.9631	5.0589	5.8423	3.0770	3.0770	4.5201	2.8050	4.5201	4.3641	2.5459	2.5459	5.0534		5.0534	6.1914	3.5773	3.5773
H21	4.0630	4.0630	1.9451	2.6470	4.4421	2.6470	5.0589	5.0589	0.9631	3.0770	5.8423	3.0770	4.5201	4.5201	2.8050	2.5459	4.3641	2.5459	5.0534	5.0534		3.5773	6.1914	3.5773
H22	2.6470	4.4420	2.6470	1.9451	4.0630	4.0630	3.0770	5.8423	3.0770	0.9631	5.0589	5.0589	2.5459	4.3641	2.5459	2.8050	4.5201	4.5201	3.5773	6.1914	3.5773		5.0534	5.0534
H23	2.6470	2.6470	4.4421	4.0630	1.9451	4.0630	3.0770	3.0770	5.8423	5.0589	0.9631	5.0589	2.5459	2.5459	4.3641	4.5201	2.8050	4.5201	3.5773	3.5773	6.1914	5.0534		5.0534
H24	4.4421	2.6470	2.6470	4.0630	4.0630	1.9451	5.8423	3.0770	3.0770	5.0589	5.0589	0.9631	4.3641	2.5459	2.5459	4.5201	4.5201	2.8050	6.1914	3.5773	3.5773	5.0534	5.0534

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.238	C1	C4	O10	112.771
C1	C4	H16	108.210	C1	C5	C2	110.238
C1	C5	O11	112.771	C1	C5	H17	108.210
C1	O7	H19	109.260	C2	C5	O11	112.771
C2	C5	H17	108.210	C2	C6	C3	110.238
C2	C6	O12	112.771	C2	C6	H18	108.210
C2	O8	H20	109.260	C3	C4	O10	112.771
C3	C4	H16	108.210	C3	C6	O12	112.771
C3	C6	H18	108.210	C3	O9	H21	109.260
C4	C1	C5	110.238	C4	C1	O7	112.771
C4	C1	H13	108.210	C4	C3	C6	110.238
C4	C3	O9	112.771	C4	C3	H15	108.210
C4	O10	H22	109.260	C5	C1	O7	112.771
C5	C1	H13	108.210	C5	C2	C6	110.238
C5	C2	O8	112.771	C5	C2	H14	108.210
C5	O11	H23	109.260	C6	C2	O8	112.771
C6	C2	H14	108.210	C6	C3	O9	112.771
C6	C3	H15	108.210	C6	O12	H24	109.260
O7	C1	H13	104.282	O8	C2	H14	104.282
O9	C3	H15	104.282	O10	C4	H16	104.282
O11	C5	H17	104.282	O12	C6	H18	104.282

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.061
2	C	-0.061
3	C	-0.061
4	C	-0.061
5	C	-0.061
6	C	-0.061
7	O	-0.538
8	O	-0.538
9	O	-0.538
10	O	-0.538
11	O	-0.538
12	O	-0.538
13	H	0.208
14	H	0.208
15	H	0.208
16	H	0.208
17	H	0.208
18	H	0.208
19	H	0.391
20	H	0.391
21	H	0.391
22	H	0.391
23	H	0.391
24	H	0.391

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	-85.594	0.000	0.000
y	0.000	-85.594	0.000
z	0.000	0.000	-56.034

Traceless
	x	y	z
x	-14.780	0.000	0.000
y	0.000	-14.780	0.000
z	0.000	0.000	29.561

Polar
3z²-r²	59.121
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	12.339	0.000	0.000
y	0.000	12.326	0.002
z	0.000	0.002	11.608

<r²> (average value of r²) Å²

<r²>	587.748
(<r²>)^1/2	24.244

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: M06-2X/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: M06-2X/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)