CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-686.530370
Energy at 298.15K
HF Energy	-686.530370
Nuclear repulsion energy	822.198577

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3647	3609	0.00
2	A_1g	2920	2890	0.00
3	A_1g	1412	1398	0.00
4	A_1g	1320	1306	0.00
5	A_1g	1144	1132	0.00
6	A_1g	430	426	0.00
7	A_1g	115	114	0.00
8	A_1u	1275	1262	0.00
9	A_1u	974	964	0.00
10	A_1u	965	955	0.00
11	A_1u	317	314	0.00
12	A_1u	112i	111i	0.00
13	A_2g	1129	1118	0.00
14	A_2g	616	609	0.00
15	A_2g	64i	64i	0.00
16	A_2u	3646	3608	19.52
17	A_2u	2951	2921	199.50
18	A_2u	1419	1404	28.14
19	A_2u	1251	1238	4.94
20	A_2u	1096	1084	23.52
21	A_2u	556	550	0.62
22	A_2u	219	217	21.98
23	E_g	3646	3608	0.00
23	E_g	3646	3608	0.00
24	E_g	2925	2895	0.00
24	E_g	2925	2895	0.00
25	E_g	1398	1383	0.00
25	E_g	1398	1383	0.00
26	E_g	1333	1319	0.00
26	E_g	1333	1319	0.00
27	E_g	1183	1170	0.00
27	E_g	1183	1170	0.00
28	E_g	1096	1084	0.00
28	E_g	1096	1084	0.00
29	E_g	974	964	0.00
29	E_g	974	964	0.00
30	E_g	399	395	0.00
30	E_g	399	395	0.00
31	E_g	354	350	0.00
31	E_g	354	350	0.00
32	E_g	287	284	0.00
32	E_g	287	284	0.00
33	E_g	63i	63i	0.00
33	E_g	63i	63i	0.00
34	E_u	3646	3608	18.03
34	E_u	3646	3608	18.03
35	E_u	2912	2882	0.79
35	E_u	2912	2882	0.79
36	E_u	1391	1376	126.04
36	E_u	1391	1376	126.05
37	E_u	1328	1314	39.91
37	E_u	1328	1314	39.92
38	E_u	1165	1153	142.65
38	E_u	1165	1153	142.67
39	E_u	1103	1091	100.24
39	E_u	1103	1091	100.24
40	E_u	954	944	236.85
40	E_u	954	944	236.82
41	E_u	610	603	8.87
41	E_u	610	603	8.87
42	E_u	306	303	104.18
42	E_u	306	303	104.18
43	E_u	139	138	267.36
43	E_u	139	138	267.42
44	E_u	63	63	12.70
44	E_u	63	63	12.70

Unscaled Zero Point Vibrational Energy (zpe) 40758.2 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 40334.3 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 PBEPBE/6-311G*

A	B	C
0.03230	0.03230	0.01687

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.270	0.733	0.249
C2	0.000	-1.466	0.249
C3	1.270	0.733	0.249
C4	0.000	1.466	-0.249
C5	-1.270	-0.733	-0.249
C6	1.270	-0.733	-0.249
O7	-2.468	1.425	-0.051
O8	0.000	-2.850	-0.051
O9	2.468	1.425	-0.051
O10	0.000	2.850	0.051
O11	-2.468	-1.425	0.051
O12	2.468	-1.425	0.051
H13	-1.246	0.720	1.358
H14	0.000	-1.439	1.358
H15	1.246	0.720	1.358
H16	0.000	1.439	-1.358
H17	-1.246	-0.720	-1.358
H18	1.246	-0.720	-1.358
H19	-2.556	1.476	-1.020
H20	0.000	-2.951	-1.020
H21	2.556	1.476	-1.020
H22	0.000	2.951	1.020
H23	-2.556	-1.476	1.020
H24	2.556	-1.476	1.020

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		2.5390	2.5390	1.5480	1.5480	2.9737	1.4164	3.8132	3.8132	2.4766	2.4766	4.3207	1.1096	2.7496	2.7496	2.1660	2.1660	3.3197	1.9533	4.0980	4.0980	2.6696	2.6696	4.4839
C2	2.5390		2.5390	2.9737	1.5480	1.5480	3.8132	1.4164	3.8132	4.3207	2.4766	2.4766	2.7496	1.1096	2.7496	3.3197	2.1660	2.1660	4.0980	1.9533	4.0980	4.4839	2.6696	2.6696
C3	2.5390	2.5390		1.5480	2.9737	1.5480	3.8132	3.8132	1.4164	2.4766	4.3207	2.4766	2.7496	2.7496	1.1096	2.1660	3.3197	2.1660	4.0980	4.0980	1.9533	2.6696	4.4839	2.6696
C4	1.5480	2.9737	1.5480		2.5390	2.5390	2.4766	4.3207	2.4766	1.4164	3.8132	3.8132	2.1660	3.3197	2.1660	1.1096	2.7496	2.7496	2.6696	4.4839	2.6696	1.9533	4.0980	4.0980
C5	1.5480	1.5480	2.9737	2.5390		2.5390	2.4766	2.4766	4.3207	3.8132	1.4164	3.8132	2.1660	2.1660	3.3197	2.7496	1.1096	2.7496	2.6696	2.6696	4.4839	4.0980	1.9533	4.0980
C6	2.9737	1.5480	1.5480	2.5390	2.5390		4.3207	2.4766	2.4766	3.8132	3.8132	1.4164	3.3197	2.1660	2.1660	2.7496	2.7496	1.1096	4.4839	2.6696	2.6696	4.0980	4.0980	1.9533
O7	1.4164	3.8132	3.8132	2.4766	2.4766	4.3207		4.9367	4.9367	2.8520	2.8520	5.7014	1.9941	4.0351	4.0351	2.7930	2.7930	4.4841	0.9743	5.1169	5.1169	3.0933	3.0933	5.8993
O8	3.8132	1.4164	3.8132	4.3207	2.4766	2.4766	4.9367		4.9367	5.7014	2.8520	2.8520	4.0351	1.9941	4.0351	4.4841	2.7930	2.7930	5.1169	0.9743	5.1169	5.8994	3.0933	3.0933
O9	3.8132	3.8132	1.4164	2.4766	4.3207	2.4766	4.9367	4.9367		2.8520	5.7014	2.8520	4.0351	4.0351	1.9941	2.7930	4.4841	2.7930	5.1169	5.1169	0.9743	3.0933	5.8993	3.0933
O10	2.4766	4.3207	2.4766	1.4164	3.8132	3.8132	2.8520	5.7014	2.8520		4.9367	4.9367	2.7930	4.4841	2.7930	1.9941	4.0351	4.0351	3.0933	5.8994	3.0933	0.9743	5.1169	5.1169
O11	2.4766	2.4766	4.3207	3.8132	1.4164	3.8132	2.8520	2.8520	5.7014	4.9367		4.9367	2.7930	2.7930	4.4841	4.0351	1.9941	4.0351	3.0933	3.0933	5.8993	5.1169	0.9743	5.1169
O12	4.3207	2.4766	2.4766	3.8132	3.8132	1.4164	5.7014	2.8520	2.8520	4.9367	4.9367		4.4841	2.7930	2.7930	4.0351	4.0351	1.9941	5.8993	3.0933	3.0933	5.1169	5.1169	0.9743
H13	1.1096	2.7496	2.7496	2.1660	2.1660	3.3197	1.9941	4.0351	4.0351	2.7930	2.7930	4.4841		2.4927	2.4927	3.0736	3.0736	3.9574	2.8180	4.5478	4.5478	2.5782	2.5782	4.4032
H14	2.7496	1.1096	2.7496	3.3197	2.1660	2.1660	4.0351	1.9941	4.0351	4.4841	2.7930	2.7930	2.4927		2.4927	3.9574	3.0736	3.0736	4.5478	2.8180	4.5478	4.4032	2.5782	2.5782
H15	2.7496	2.7496	1.1096	2.1660	3.3197	2.1660	4.0351	4.0351	1.9941	2.7930	4.4841	2.7930	2.4927	2.4927		3.0736	3.9574	3.0736	4.5478	4.5478	2.8180	2.5782	4.4032	2.5782
H16	2.1660	3.3197	2.1660	1.1096	2.7496	2.7496	2.7930	4.4841	2.7930	1.9941	4.0351	4.0351	3.0736	3.9574	3.0736		2.4927	2.4927	2.5782	4.4032	2.5782	2.8180	4.5478	4.5478
H17	2.1660	2.1660	3.3197	2.7496	1.1096	2.7496	2.7930	2.7930	4.4841	4.0351	1.9941	4.0351	3.0736	3.0736	3.9574	2.4927		2.4927	2.5782	2.5782	4.4032	4.5478	2.8180	4.5478
H18	3.3197	2.1660	2.1660	2.7496	2.7496	1.1096	4.4841	2.7930	2.7930	4.0351	4.0351	1.9941	3.9574	3.0736	3.0736	2.4927	2.4927		4.4032	2.5782	2.5782	4.5478	4.5478	2.8180
H19	1.9533	4.0980	4.0980	2.6696	2.6696	4.4839	0.9743	5.1169	5.1169	3.0933	3.0933	5.8993	2.8180	4.5478	4.5478	2.5782	2.5782	4.4032		5.1114	5.1114	3.5877	3.5877	6.2448
H20	4.0980	1.9533	4.0980	4.4839	2.6696	2.6696	5.1169	0.9743	5.1169	5.8994	3.0933	3.0933	4.5478	2.8180	4.5478	4.4032	2.5782	2.5782	5.1114		5.1114	6.2448	3.5877	3.5877
H21	4.0980	4.0980	1.9533	2.6696	4.4839	2.6696	5.1169	5.1169	0.9743	3.0933	5.8993	3.0933	4.5478	4.5478	2.8180	2.5782	4.4032	2.5782	5.1114	5.1114		3.5877	6.2448	3.5877
H22	2.6696	4.4839	2.6696	1.9533	4.0980	4.0980	3.0933	5.8994	3.0933	0.9743	5.1169	5.1169	2.5782	4.4032	2.5782	2.8180	4.5478	4.5478	3.5877	6.2448	3.5877		5.1114	5.1114
H23	2.6696	2.6696	4.4839	4.0980	1.9533	4.0980	3.0933	3.0933	5.8993	5.1169	0.9743	5.1169	2.5782	2.5782	4.4032	4.5478	2.8180	4.5478	3.5877	3.5877	6.2448	5.1114		5.1114
H24	4.4839	2.6696	2.6696	4.0980	4.0980	1.9533	5.8993	3.0933	3.0933	5.1169	5.1169	0.9743	4.4032	2.5782	2.5782	4.5478	4.5478	2.8180	6.2448	3.5877	3.5877	5.1114	5.1114

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.195	C1	C4	O10	113.255
C1	C4	H16	108.042	C1	C5	C2	110.195
C1	C5	O11	113.255	C1	C5	H17	108.042
C1	O7	H19	108.154	C2	C5	O11	113.255
C2	C5	H17	108.042	C2	C6	C3	110.195
C2	C6	O12	113.255	C2	C6	H18	108.042
C2	O8	H20	108.154	C3	C4	O10	113.255
C3	C4	H16	108.042	C3	C6	O12	113.255
C3	C6	H18	108.042	C3	O9	H21	108.154
C4	C1	C5	110.195	C4	C1	O7	113.255
C4	C1	H13	108.042	C4	C3	C6	110.195
C4	C3	O9	113.255	C4	C3	H15	108.042
C4	O10	H22	108.154	C5	C1	O7	113.255
C5	C1	H13	108.042	C5	C2	C6	110.195
C5	C2	O8	113.255	C5	C2	H14	108.042
C5	O11	H23	108.154	C6	C2	O8	113.255
C6	C2	H14	108.042	C6	C3	O9	113.255
C6	C3	H15	108.042	C6	O12	H24	108.154
O7	C1	H13	103.594	O8	C2	H14	103.594
O9	C3	H15	103.594	O10	C4	H16	103.594
O11	C5	H17	103.594	O12	C6	H18	103.594

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.064
2	C	-0.064
3	C	-0.064
4	C	-0.064
5	C	-0.064
6	C	-0.064
7	O	-0.484
8	O	-0.484
9	O	-0.484
10	O	-0.484
11	O	-0.484
12	O	-0.484
13	H	0.180
14	H	0.180
15	H	0.180
16	H	0.180
17	H	0.180
18	H	0.180
19	H	0.368
20	H	0.368
21	H	0.368
22	H	0.368
23	H	0.368
24	H	0.368

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	-84.162	0.000	0.000
y	0.000	-84.162	0.000
z	0.000	0.000	-57.194

Traceless
	x	y	z
x	-13.484	0.000	0.000
y	0.000	-13.484	0.000
z	0.000	0.000	26.968

Polar
3z²-r²	53.936
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	13.667	0.000	0.000
y	0.000	13.667	-0.000
z	0.000	-0.000	12.372

<r²> (average value of r²) Å²

<r²>	598.591
(<r²>)^1/2	24.466

All results from a given calculation for C₆H₁₂O₆ (Inositol)

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

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)