CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-686.447543
Energy at 298.15K
HF Energy	-685.838284
Nuclear repulsion energy	826.258595

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3752	3562	0.00
2	A_1g	3037	2883	0.00
3	A_1g	1474	1400	0.00
4	A_1g	1368	1298	0.00
5	A_1g	1201	1140	0.00
6	A_1g	1026	974	0.00
7	A_1g	448	425	0.00
8	A_1g	122	116	0.00
9	A_1u	1363	1294	0.00
10	A_1u	1042	989	0.00
11	A_1u	324	308	0.00
12	A_1u	86i	81i	0.00
13	A_2g	1195	1134	0.00
14	A_2g	646	613	0.00
15	A_2g	30i	28i	0.00
16	A_2u	3751	3560	73.15
17	A_2u	3066	2910	181.51
18	A_2u	1475	1400	26.71
19	A_2u	1302	1236	1.20
20	A_2u	1148	1090	28.84
21	A_2u	580	550	0.26
22	A_2u	235	224	25.25
23	E_g	3751	3560	0.00
23	E_g	3751	3560	0.00
24	E_g	3041	2887	0.00
24	E_g	3041	2887	0.00
25	E_g	1455	1381	0.00
25	E_g	1455	1381	0.00
26	E_g	1416	1344	0.00
26	E_g	1416	1344	0.00
27	E_g	1229	1167	0.00
27	E_g	1229	1167	0.00
28	E_g	1161	1102	0.00
28	E_g	1161	1102	0.00
29	E_g	1026	974	0.00
29	E_g	1026	974	0.00
30	E_g	416	395	0.00
30	E_g	416	395	0.00
31	E_g	380	361	0.00
31	E_g	380	361	0.00
32	E_g	296	281	0.00
32	E_g	296	281	0.00
33	E_g	26	24	0.00
33	E_g	26	24	0.00
34	E_u	3751	3561	22.08
34	E_u	3751	3561	22.10
35	E_u	3029	2875	0.54
35	E_u	3029	2875	0.54
36	E_u	1454	1381	123.98
36	E_u	1454	1381	123.99
37	E_u	1392	1321	61.71
37	E_u	1392	1321	61.73
38	E_u	1216	1154	129.21
38	E_u	1216	1154	129.20
39	E_u	1164	1105	67.63
39	E_u	1164	1105	67.65
40	E_u	1003	952	254.93
40	E_u	1003	952	254.92
41	E_u	639	607	6.34
41	E_u	639	607	6.34
42	E_u	313	297	85.31
42	E_u	313	297	85.28
43	E_u	153	146	286.04
43	E_u	153	146	286.07
44	E_u	70	66	20.98
44	E_u	70	66	20.96

Unscaled Zero Point Vibrational Energy (zpe) 42599.5 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 40435.4 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 B2PLYP/6-31G*

A	B	C
0.03262	0.03262	0.01705

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.264	0.730	0.245
C2	0.000	-1.460	0.245
C3	1.264	0.730	0.245
C4	0.000	1.460	-0.245
C5	-1.264	-0.730	-0.245
C6	1.264	-0.730	-0.245
O7	-2.455	1.417	-0.079
O8	0.000	-2.834	-0.079
O9	2.455	1.417	-0.079
O10	0.000	2.834	0.079
O11	-2.455	-1.417	0.079
O12	2.455	-1.417	0.079
H13	-1.252	0.723	1.345
H14	0.000	-1.445	1.345
H15	1.252	0.723	1.345
H16	0.000	1.445	-1.345
H17	-1.252	-0.723	-1.345
H18	1.252	-0.723	-1.345
H19	-2.527	1.459	-1.046
H20	0.000	-2.918	-1.046
H21	2.527	1.459	-1.046
H22	0.000	2.918	1.046
H23	-2.527	-1.459	1.046
H24	2.527	-1.459	1.046

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		2.5289	2.5289	1.5401	1.5401	2.9609	1.4120	3.7958	3.7958	2.4606	2.4606	4.2976	1.1003	2.7462	2.7462	2.1540	2.1540	3.3122	1.9473	4.0710	4.0710	2.6509	2.6509	4.4507
C2	2.5289		2.5289	2.9609	1.5401	1.5401	3.7958	1.4120	3.7958	4.2976	2.4606	2.4606	2.7462	1.1003	2.7462	3.3122	2.1540	2.1540	4.0710	1.9473	4.0710	4.4507	2.6509	2.6509
C3	2.5289	2.5289		1.5401	2.9609	1.5401	3.7958	3.7958	1.4120	2.4606	4.2976	2.4606	2.7462	2.7462	1.1003	2.1540	3.3122	2.1540	4.0710	4.0710	1.9473	2.6509	4.4507	2.6509
C4	1.5401	2.9609	1.5401		2.5289	2.5289	2.4606	4.2976	2.4606	1.4120	3.7958	3.7958	2.1540	3.3122	2.1540	1.1003	2.7462	2.7462	2.6509	4.4507	2.6509	1.9473	4.0710	4.0710
C5	1.5401	1.5401	2.9609	2.5289		2.5289	2.4606	2.4606	4.2976	3.7958	1.4120	3.7958	2.1540	2.1540	3.3122	2.7462	1.1003	2.7462	2.6509	2.6509	4.4507	4.0710	1.9473	4.0710
C6	2.9609	1.5401	1.5401	2.5289	2.5289		4.2976	2.4606	2.4606	3.7958	3.7958	1.4120	3.3122	2.1540	2.1540	2.7462	2.7462	1.1003	4.4507	2.6509	2.6509	4.0710	4.0710	1.9473
O7	1.4120	3.7958	3.7958	2.4606	2.4606	4.2976		4.9092	4.9092	2.8387	2.8387	5.6708	1.9894	4.0309	4.0309	2.7621	2.7621	4.4631	0.9704	5.0748	5.0748	3.0892	3.0892	5.8613
O8	3.7958	1.4120	3.7958	4.2976	2.4606	2.4606	4.9092		4.9092	5.6708	2.8387	2.8387	4.0309	1.9894	4.0309	4.4631	2.7621	2.7621	5.0748	0.9704	5.0748	5.8613	3.0892	3.0892
O9	3.7958	3.7958	1.4120	2.4606	4.2976	2.4606	4.9092	4.9092		2.8387	5.6708	2.8387	4.0309	4.0309	1.9894	2.7621	4.4631	2.7621	5.0748	5.0748	0.9704	3.0892	5.8613	3.0892
O10	2.4606	4.2976	2.4606	1.4120	3.7958	3.7958	2.8387	5.6708	2.8387		4.9092	4.9092	2.7621	4.4631	2.7621	1.9894	4.0309	4.0309	3.0892	5.8613	3.0892	0.9704	5.0748	5.0748
O11	2.4606	2.4606	4.2976	3.7958	1.4120	3.7958	2.8387	2.8387	5.6708	4.9092		4.9092	2.7621	2.7621	4.4631	4.0309	1.9894	4.0309	3.0892	3.0892	5.8613	5.0748	0.9704	5.0748
O12	4.2976	2.4606	2.4606	3.7958	3.7958	1.4120	5.6708	2.8387	2.8387	4.9092	4.9092		4.4631	2.7621	2.7621	4.0309	4.0309	1.9894	5.8613	3.0892	3.0892	5.0748	5.0748	0.9704
H13	1.1003	2.7462	2.7462	2.1540	2.1540	3.3122	1.9894	4.0309	4.0309	2.7621	2.7621	4.4631		2.5036	2.5036	3.0541	3.0541	3.9491	2.8081	4.5320	4.5320	2.5448	2.5448	4.3737
H14	2.7462	1.1003	2.7462	3.3122	2.1540	2.1540	4.0309	1.9894	4.0309	4.4631	2.7621	2.7621	2.5036		2.5036	3.9491	3.0541	3.0541	4.5320	2.8081	4.5320	4.3737	2.5448	2.5448
H15	2.7462	2.7462	1.1003	2.1540	3.3122	2.1540	4.0309	4.0309	1.9894	2.7621	4.4631	2.7621	2.5036	2.5036		3.0541	3.9491	3.0541	4.5320	4.5320	2.8081	2.5448	4.3737	2.5448
H16	2.1540	3.3122	2.1540	1.1003	2.7462	2.7462	2.7621	4.4631	2.7621	1.9894	4.0309	4.0309	3.0541	3.9491	3.0541		2.5036	2.5036	2.5448	4.3737	2.5448	2.8081	4.5320	4.5320
H17	2.1540	2.1540	3.3122	2.7462	1.1003	2.7462	2.7621	2.7621	4.4631	4.0309	1.9894	4.0309	3.0541	3.0541	3.9491	2.5036		2.5036	2.5448	2.5448	4.3737	4.5320	2.8081	4.5320
H18	3.3122	2.1540	2.1540	2.7462	2.7462	1.1003	4.4631	2.7621	2.7621	4.0309	4.0309	1.9894	3.9491	3.0541	3.0541	2.5036	2.5036		4.3737	2.5448	2.5448	4.5320	4.5320	2.8081
H19	1.9473	4.0710	4.0710	2.6509	2.6509	4.4507	0.9704	5.0748	5.0748	3.0892	3.0892	5.8613	2.8081	4.5320	4.5320	2.5448	2.5448	4.3737		5.0541	5.0541	3.5903	3.5903	6.1995
H20	4.0710	1.9473	4.0710	4.4507	2.6509	2.6509	5.0748	0.9704	5.0748	5.8613	3.0892	3.0892	4.5320	2.8081	4.5320	4.3737	2.5448	2.5448	5.0541		5.0541	6.1995	3.5903	3.5903
H21	4.0710	4.0710	1.9473	2.6509	4.4507	2.6509	5.0748	5.0748	0.9704	3.0892	5.8613	3.0892	4.5320	4.5320	2.8081	2.5448	4.3737	2.5448	5.0541	5.0541		3.5903	6.1995	3.5903
H22	2.6509	4.4507	2.6509	1.9473	4.0710	4.0710	3.0892	5.8613	3.0892	0.9704	5.0748	5.0748	2.5448	4.3737	2.5448	2.8081	4.5320	4.5320	3.5903	6.1995	3.5903		5.0541	5.0541
H23	2.6509	2.6509	4.4507	4.0710	1.9473	4.0710	3.0892	3.0892	5.8613	5.0748	0.9704	5.0748	2.5448	2.5448	4.3737	4.5320	2.8081	4.5320	3.5903	3.5903	6.1995	5.0541		5.0541
H24	4.4507	2.6509	2.6509	4.0710	4.0710	1.9473	5.8613	3.0892	3.0892	5.0748	5.0748	0.9704	4.3737	2.5448	2.5448	4.5320	4.5320	2.8081	6.1995	3.5903	3.5903	5.0541	5.0541

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.372	C1	C4	O10	112.850
C1	C4	H16	108.173	C1	C5	C2	110.372
C1	C5	O11	112.850	C1	C5	H17	108.173
C1	O7	H19	108.216	C2	C5	O11	112.850
C2	C5	H17	108.173	C2	C6	C3	110.372
C2	C6	O12	112.850	C2	C6	H18	108.173
C2	O8	H20	108.216	C3	C4	O10	112.850
C3	C4	H16	108.173	C3	C6	O12	112.850
C3	C6	H18	108.173	C3	O9	H21	108.216
C4	C1	C5	110.372	C4	C1	O7	112.850
C4	C1	H13	108.173	C4	C3	C6	110.372
C4	C3	O9	112.850	C4	C3	H15	108.173
C4	O10	H22	108.216	C5	C1	O7	112.850
C5	C1	H13	108.173	C5	C2	C6	110.372
C5	C2	O8	112.850	C5	C2	H14	108.173
C5	O11	H23	108.216	C6	C2	O8	112.850
C6	C2	H14	108.173	C6	C3	O9	112.850
C6	C3	H15	108.173	C6	O12	H24	108.216
O7	C1	H13	104.030	O8	C2	H14	104.030
O9	C3	H15	104.030	O10	C4	H16	104.030
O11	C5	H17	104.030	O12	C6	H18	104.030

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.093
2	C	0.093
3	C	0.093
4	C	0.093
5	C	0.093
6	C	0.093
7	O	-0.622
8	O	-0.622
9	O	-0.622
10	O	-0.622
11	O	-0.622
12	O	-0.622
13	H	0.125
14	H	0.125
15	H	0.125
16	H	0.125
17	H	0.125
18	H	0.125
19	H	0.403
20	H	0.403
21	H	0.403
22	H	0.403
23	H	0.403
24	H	0.403

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	-84.646	0.000	0.000
y	0.000	-84.646	0.000
z	0.000	0.000	-55.731

Traceless
	x	y	z
x	-14.457	0.000	0.000
y	0.000	-14.457	0.000
z	0.000	0.000	28.915

Polar
3z²-r²	57.830
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	12.020	0.000	0.000
y	0.000	12.021	0.000
z	0.000	0.000	11.241

<r²> (average value of r²) Å²

<r²>	592.698
(<r²>)^1/2	24.345

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)