CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-686.868124
Energy at 298.15K
HF Energy	-686.868124
Nuclear repulsion energy	827.337348

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3771	3607	0.00
2	A_1g	3009	2878	0.00
3	A_1g	1462	1399	0.00
4	A_1g	1356	1297	0.00
5	A_1g	1210	1157	0.00
6	A_1g	1015	971	0.00
7	A_1g	447	427	0.00
8	A_1g	121	116	0.00
9	A_1u	1343	1284	0.00
10	A_1u	1025	981	0.00
11	A_1u	321	307	0.00
12	A_1u	83i	79i	0.00
13	A_2g	1175	1124	0.00
14	A_2g	644	616	0.00
15	A_2g	55i	53i	0.00
16	A_2u	3769	3606	74.25
17	A_2u	3039	2907	198.29
18	A_2u	1462	1398	26.10
19	A_2u	1297	1241	0.53
20	A_2u	1150	1100	25.70
21	A_2u	577	552	0.37
22	A_2u	231	221	23.65
23	E_g	3769	3606	0.00
23	E_g	3769	3606	0.00
24	E_g	3015	2884	0.00
24	E_g	3015	2884	0.00
25	E_g	1441	1379	0.00
25	E_g	1441	1379	0.00
26	E_g	1398	1338	0.00
26	E_g	1398	1338	0.00
27	E_g	1220	1167	0.00
27	E_g	1220	1167	0.00
28	E_g	1157	1107	0.00
28	E_g	1157	1107	0.00
29	E_g	1025	981	0.00
29	E_g	1025	981	0.00
30	E_g	412	395	0.00
30	E_g	412	395	0.00
31	E_g	373	357	0.00
31	E_g	373	357	0.00
32	E_g	292	279	0.00
32	E_g	292	279	0.00
33	E_g	24	23	0.00
33	E_g	24	23	0.00
34	E_u	3770	3606	19.19
34	E_u	3770	3606	19.19
35	E_u	3002	2872	0.44
35	E_u	3002	2872	0.44
36	E_u	1440	1378	134.17
36	E_u	1440	1378	134.18
37	E_u	1377	1318	53.36
37	E_u	1377	1318	53.36
38	E_u	1203	1151	165.17
38	E_u	1203	1151	165.20
39	E_u	1165	1114	70.78
39	E_u	1165	1114	70.83
40	E_u	1000	957	240.07
40	E_u	1000	957	240.04
41	E_u	633	606	5.68
41	E_u	633	606	5.68
42	E_u	312	299	87.93
42	E_u	312	299	87.92
43	E_u	149	142	285.22
43	E_u	149	142	285.21
44	E_u	69	66	17.08
44	E_u	69	66	17.09

Unscaled Zero Point Vibrational Energy (zpe) 42387.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 40551.7 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 B3PW91/6-31G*

A	B	C
0.03270	0.03270	0.01709

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.264	0.730	0.247
C2	0.000	-1.460	0.247
C3	1.264	0.730	0.247
C4	0.000	1.460	-0.247
C5	-1.264	-0.730	-0.247
C6	1.264	-0.730	-0.247
O7	-2.451	1.415	-0.063
O8	0.000	-2.831	-0.063
O9	2.451	1.415	-0.063
O10	0.000	2.831	0.063
O11	-2.451	-1.415	0.063
O12	2.451	-1.415	0.063
H13	-1.242	0.717	1.349
H14	0.000	-1.434	1.349
H15	1.242	0.717	1.349
H16	0.000	1.434	-1.349
H17	-1.242	-0.717	-1.349
H18	1.242	-0.717	-1.349
H19	-2.533	1.462	-1.027
H20	0.000	-2.925	-1.027
H21	2.533	1.462	-1.027
H22	0.000	2.925	1.027
H23	-2.533	-1.462	1.027
H24	2.533	-1.462	1.027

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		2.5288	2.5288	1.5413	1.5413	2.9615	1.4053	3.7911	3.7911	2.4586	2.4586	4.2945	1.1027	2.7382	2.7382	2.1547	2.1547	3.3052	1.9414	4.0718	4.0718	2.6504	2.6504	4.4536
C2	2.5288		2.5288	2.9615	1.5413	1.5413	3.7911	1.4053	3.7911	4.2945	2.4586	2.4586	2.7382	1.1027	2.7382	3.3052	2.1547	2.1547	4.0718	1.9414	4.0718	4.4536	2.6504	2.6504
C3	2.5288	2.5288		1.5413	2.9615	1.5413	3.7911	3.7911	1.4053	2.4586	4.2945	2.4586	2.7382	2.7382	1.1027	2.1547	3.3052	2.1547	4.0718	4.0718	1.9414	2.6504	4.4536	2.6504
C4	1.5413	2.9615	1.5413		2.5288	2.5288	2.4586	4.2945	2.4586	1.4053	3.7911	3.7911	2.1547	3.3052	2.1547	1.1027	2.7382	2.7382	2.6504	4.4536	2.6504	1.9414	4.0718	4.0718
C5	1.5413	1.5413	2.9615	2.5288		2.5288	2.4586	2.4586	4.2945	3.7911	1.4053	3.7911	2.1547	2.1547	3.3052	2.7382	1.1027	2.7382	2.6504	2.6504	4.4536	4.0718	1.9414	4.0718
C6	2.9615	1.5413	1.5413	2.5288	2.5288		4.2945	2.4586	2.4586	3.7911	3.7911	1.4053	3.3052	2.1547	2.1547	2.7382	2.7382	1.1027	4.4536	2.6504	2.6504	4.0718	4.0718	1.9414
O7	1.4053	3.7911	3.7911	2.4586	2.4586	4.2945		4.9027	4.9027	2.8334	2.8334	5.6626	1.9864	4.0155	4.0155	2.7683	2.7683	4.4544	0.9687	5.0768	5.0768	3.0785	3.0785	5.8577
O8	3.7911	1.4053	3.7911	4.2945	2.4586	2.4586	4.9027		4.9027	5.6626	2.8334	2.8334	4.0155	1.9864	4.0155	4.4544	2.7683	2.7683	5.0768	0.9687	5.0768	5.8577	3.0785	3.0785
O9	3.7911	3.7911	1.4053	2.4586	4.2945	2.4586	4.9027	4.9027		2.8334	5.6626	2.8334	4.0155	4.0155	1.9864	2.7683	4.4544	2.7683	5.0768	5.0768	0.9687	3.0785	5.8577	3.0785
O10	2.4586	4.2945	2.4586	1.4053	3.7911	3.7911	2.8334	5.6626	2.8334		4.9027	4.9027	2.7683	4.4544	2.7683	1.9864	4.0155	4.0155	3.0785	5.8577	3.0785	0.9687	5.0768	5.0768
O11	2.4586	2.4586	4.2945	3.7911	1.4053	3.7911	2.8334	2.8334	5.6626	4.9027		4.9027	2.7683	2.7683	4.4544	4.0155	1.9864	4.0155	3.0785	3.0785	5.8577	5.0768	0.9687	5.0768
O12	4.2945	2.4586	2.4586	3.7911	3.7911	1.4053	5.6626	2.8334	2.8334	4.9027	4.9027		4.4544	2.7683	2.7683	4.0155	4.0155	1.9864	5.8577	3.0785	3.0785	5.0768	5.0768	0.9687
H13	1.1027	2.7382	2.7382	2.1547	2.1547	3.3052	1.9864	4.0155	4.0155	2.7683	2.7683	4.4544		2.4840	2.4840	3.0561	3.0561	3.9383	2.8055	4.5226	4.5226	2.5534	2.5534	4.3707
H14	2.7382	1.1027	2.7382	3.3052	2.1547	2.1547	4.0155	1.9864	4.0155	4.4544	2.7683	2.7683	2.4840		2.4840	3.9383	3.0561	3.0561	4.5226	2.8055	4.5226	4.3707	2.5534	2.5534
H15	2.7382	2.7382	1.1027	2.1547	3.3052	2.1547	4.0155	4.0155	1.9864	2.7683	4.4544	2.7683	2.4840	2.4840		3.0561	3.9383	3.0561	4.5226	4.5226	2.8055	2.5534	4.3707	2.5534
H16	2.1547	3.3052	2.1547	1.1027	2.7382	2.7382	2.7683	4.4544	2.7683	1.9864	4.0155	4.0155	3.0561	3.9383	3.0561		2.4840	2.4840	2.5534	4.3707	2.5534	2.8055	4.5226	4.5226
H17	2.1547	2.1547	3.3052	2.7382	1.1027	2.7382	2.7683	2.7683	4.4544	4.0155	1.9864	4.0155	3.0561	3.0561	3.9383	2.4840		2.4840	2.5534	2.5534	4.3707	4.5226	2.8055	4.5226
H18	3.3052	2.1547	2.1547	2.7382	2.7382	1.1027	4.4544	2.7683	2.7683	4.0155	4.0155	1.9864	3.9383	3.0561	3.0561	2.4840	2.4840		4.3707	2.5534	2.5534	4.5226	4.5226	2.8055
H19	1.9414	4.0718	4.0718	2.6504	2.6504	4.4536	0.9687	5.0768	5.0768	3.0785	3.0785	5.8577	2.8055	4.5226	4.5226	2.5534	2.5534	4.3707		5.0658	5.0658	3.5743	3.5743	6.1998
H20	4.0718	1.9414	4.0718	4.4536	2.6504	2.6504	5.0768	0.9687	5.0768	5.8577	3.0785	3.0785	4.5226	2.8055	4.5226	4.3707	2.5534	2.5534	5.0658		5.0658	6.1998	3.5743	3.5743
H21	4.0718	4.0718	1.9414	2.6504	4.4536	2.6504	5.0768	5.0768	0.9687	3.0785	5.8577	3.0785	4.5226	4.5226	2.8055	2.5534	4.3707	2.5534	5.0658	5.0658		3.5743	6.1998	3.5743
H22	2.6504	4.4536	2.6504	1.9414	4.0718	4.0718	3.0785	5.8577	3.0785	0.9687	5.0768	5.0768	2.5534	4.3707	2.5534	2.8055	4.5226	4.5226	3.5743	6.1998	3.5743		5.0658	5.0658
H23	2.6504	2.6504	4.4536	4.0718	1.9414	4.0718	3.0785	3.0785	5.8577	5.0768	0.9687	5.0768	2.5534	2.5534	4.3707	4.5226	2.8055	4.5226	3.5743	3.5743	6.1998	5.0658		5.0658
H24	4.4536	2.6504	2.6504	4.0718	4.0718	1.9414	5.8577	3.0785	3.0785	5.0768	5.0768	0.9687	4.3707	2.5534	2.5534	4.5226	4.5226	2.8055	6.1998	3.5743	3.5743	5.0658	5.0658

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.242	C1	C4	O10	113.030
C1	C4	H16	108.012	C1	C5	C2	110.242
C1	C5	O11	113.030	C1	C5	H17	108.012
C1	O7	H19	108.329	C2	C5	O11	113.030
C2	C5	H17	108.012	C2	C6	C3	110.242
C2	C6	O12	113.030	C2	C6	H18	108.012
C2	O8	H20	108.329	C3	C4	O10	113.030
C3	C4	H16	108.012	C3	C6	O12	113.030
C3	C6	H18	108.012	C3	O9	H21	108.329
C4	C1	C5	110.242	C4	C1	O7	113.030
C4	C1	H13	108.012	C4	C3	C6	110.242
C4	C3	O9	113.030	C4	C3	H15	108.012
C4	O10	H22	108.329	C5	C1	O7	113.030
C5	C1	H13	108.012	C5	C2	C6	110.242
C5	C2	O8	113.030	C5	C2	H14	108.012
C5	O11	H23	108.329	C6	C2	O8	113.030
C6	C2	H14	108.012	C6	C3	O9	113.030
C6	C3	H15	108.012	C6	O12	H24	108.329
O7	C1	H13	104.098	O8	C2	H14	104.098
O9	C3	H15	104.098	O10	C4	H16	104.098
O11	C5	H17	104.098	O12	C6	H18	104.098

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.062
2	C	0.062
3	C	0.062
4	C	0.062
5	C	0.062
6	C	0.062
7	O	-0.607
8	O	-0.607
9	O	-0.607
10	O	-0.607
11	O	-0.607
12	O	-0.607
13	H	0.139
14	H	0.139
15	H	0.139
16	H	0.139
17	H	0.139
18	H	0.139
19	H	0.405
20	H	0.405
21	H	0.405
22	H	0.405
23	H	0.405
24	H	0.405

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	-83.098	0.000	0.000
y	0.000	-83.098	0.000
z	0.000	0.000	-55.363

Traceless
	x	y	z
x	-13.867	0.000	0.000
y	0.000	-13.867	0.000
z	0.000	0.000	27.735

Polar
3z²-r²	55.470
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	12.205	0.000	0.000
y	0.000	12.205	0.000
z	0.000	0.000	11.311

<r²> (average value of r²) Å²

<r²>	590.763
(<r²>)^1/2	24.306

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)