CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-686.555866
Energy at 298.15K
HF Energy	-686.555866
Nuclear repulsion energy	830.539399

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3832	3673	0.00
2	A_1g	3014	2889	0.00
3	A_1g	1464	1403	0.00
4	A_1g	1361	1305	0.00
5	A_1g	1223	1172	0.00
6	A_1g	1018	975	0.00
7	A_1g	451	432	0.00
8	A_1g	121	116	0.00
9	A_1u	1346	1290	0.00
10	A_1u	1039	996	0.00
11	A_1u	331	317	0.00
12	A_1u	117i	112i	0.00
13	A_2g	1174	1125	0.00
14	A_2g	645	618	0.00
15	A_2g	98i	94i	0.00
16	A_2u	3831	3672	54.73
17	A_2u	3045	2919	200.90
18	A_2u	1465	1404	25.80
19	A_2u	1298	1244	2.96
20	A_2u	1161	1112	29.29
21	A_2u	581	557	0.67
22	A_2u	229	219	24.47
23	E_g	3831	3672	0.00
23	E_g	3831	3672	0.00
24	E_g	3019	2894	0.00
24	E_g	3019	2894	0.00
25	E_g	1444	1384	0.00
25	E_g	1444	1384	0.00
26	E_g	1401	1343	0.00
26	E_g	1401	1343	0.00
27	E_g	1221	1170	0.00
27	E_g	1221	1170	0.00
28	E_g	1170	1121	0.00
28	E_g	1170	1121	0.00
29	E_g	1036	993	0.00
29	E_g	1036	993	0.00
30	E_g	412	395	0.00
30	E_g	412	395	0.00
31	E_g	372	357	0.00
31	E_g	372	357	0.00
32	E_g	298	286	0.00
32	E_g	298	286	0.00
33	E_g	70i	67i	0.00
33	E_g	70i	67i	0.00
34	E_u	3831	3672	24.76
34	E_u	3831	3672	24.76
35	E_u	3006	2881	1.32
35	E_u	3006	2881	1.32
36	E_u	1442	1382	130.36
36	E_u	1442	1382	130.37
37	E_u	1378	1321	46.46
37	E_u	1378	1321	46.47
38	E_u	1216	1165	223.29
38	E_u	1216	1165	223.31
39	E_u	1169	1121	29.99
39	E_u	1169	1121	30.01
40	E_u	1007	965	256.85
40	E_u	1007	965	256.87
41	E_u	632	606	6.18
41	E_u	632	606	6.18
42	E_u	318	304	99.48
42	E_u	318	304	99.48
43	E_u	134	128	302.86
43	E_u	134	128	302.81
44	E_u	67	64	21.13
44	E_u	67	64	21.14

Unscaled Zero Point Vibrational Energy (zpe) 42539.1 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 40773.7 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 PBE1PBE/6-311G*

A	B	C
0.03296	0.03296	0.01722

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

Geometric Data calculated at PBE1PBE/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	-2.441	1.410	-0.062
O8	0.000	-2.819	-0.062
O9	2.441	1.410	-0.062
O10	0.000	2.819	0.062
O11	-2.441	-1.410	0.062
O12	2.441	-1.410	0.062
H13	-1.237	0.714	1.347
H14	0.000	-1.428	1.347
H15	1.237	0.714	1.347
H16	0.000	1.428	-1.347
H17	-1.237	-0.714	-1.347
H18	1.237	-0.714	-1.347
H19	-2.534	1.463	-1.017
H20	0.000	-2.926	-1.017
H21	2.534	1.463	-1.017
H22	0.000	2.926	1.017
H23	-2.534	-1.463	1.017
H24	2.534	-1.463	1.017

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		2.5175	2.5175	1.5345	1.5345	2.9483	1.3999	3.7753	3.7753	2.4488	2.4488	4.2766	1.1015	2.7280	2.7280	2.1482	2.1482	3.2929	1.9398	4.0646	4.0646	2.6486	2.6486	4.4467
C2	2.5175		2.5175	2.9483	1.5345	1.5345	3.7753	1.3999	3.7753	4.2766	2.4488	2.4488	2.7280	1.1015	2.7280	3.2929	2.1482	2.1482	4.0646	1.9398	4.0646	4.4467	2.6486	2.6486
C3	2.5175	2.5175		1.5345	2.9483	1.5345	3.7753	3.7753	1.3999	2.4488	4.2766	2.4488	2.7280	2.7280	1.1015	2.1482	3.2929	2.1482	4.0646	4.0646	1.9398	2.6486	4.4467	2.6486
C4	1.5345	2.9483	1.5345		2.5175	2.5175	2.4488	4.2766	2.4488	1.3999	3.7753	3.7753	2.1482	3.2929	2.1482	1.1015	2.7280	2.7280	2.6486	4.4467	2.6486	1.9398	4.0646	4.0646
C5	1.5345	1.5345	2.9483	2.5175		2.5175	2.4488	2.4488	4.2766	3.7753	1.3999	3.7753	2.1482	2.1482	3.2929	2.7280	1.1015	2.7280	2.6486	2.6486	4.4467	4.0646	1.9398	4.0646
C6	2.9483	1.5345	1.5345	2.5175	2.5175		4.2766	2.4488	2.4488	3.7753	3.7753	1.3999	3.2929	2.1482	2.1482	2.7280	2.7280	1.1015	4.4467	2.6486	2.6486	4.0646	4.0646	1.9398
O7	1.3999	3.7753	3.7753	2.4488	2.4488	4.2766		4.8830	4.8830	2.8219	2.8219	5.6397	1.9797	4.0000	4.0000	2.7593	2.7593	4.4378	0.9614	5.0665	5.0665	3.0698	3.0698	5.8454
O8	3.7753	1.3999	3.7753	4.2766	2.4488	2.4488	4.8830		4.8830	5.6397	2.8219	2.8219	4.0000	1.9797	4.0000	4.4378	2.7593	2.7593	5.0665	0.9614	5.0665	5.8454	3.0698	3.0698
O9	3.7753	3.7753	1.3999	2.4488	4.2766	2.4488	4.8830	4.8830		2.8219	5.6397	2.8219	4.0000	4.0000	1.9797	2.7593	4.4378	2.7593	5.0665	5.0665	0.9614	3.0698	5.8454	3.0698
O10	2.4488	4.2766	2.4488	1.3999	3.7753	3.7753	2.8219	5.6397	2.8219		4.8830	4.8830	2.7593	4.4378	2.7593	1.9797	4.0000	4.0000	3.0698	5.8454	3.0698	0.9614	5.0665	5.0665
O11	2.4488	2.4488	4.2766	3.7753	1.3999	3.7753	2.8219	2.8219	5.6397	4.8830		4.8830	2.7593	2.7593	4.4378	4.0000	1.9797	4.0000	3.0698	3.0698	5.8454	5.0665	0.9614	5.0665
O12	4.2766	2.4488	2.4488	3.7753	3.7753	1.3999	5.6397	2.8219	2.8219	4.8830	4.8830		4.4378	2.7593	2.7593	4.0000	4.0000	1.9797	5.8454	3.0698	3.0698	5.0665	5.0665	0.9614
H13	1.1015	2.7280	2.7280	2.1482	2.1482	3.2929	1.9797	4.0000	4.0000	2.7593	2.7593	4.4378		2.4740	2.4740	3.0496	3.0496	3.9269	2.7986	4.5133	4.5133	2.5555	2.5555	4.3667
H14	2.7280	1.1015	2.7280	3.2929	2.1482	2.1482	4.0000	1.9797	4.0000	4.4378	2.7593	2.7593	2.4740		2.4740	3.9269	3.0496	3.0496	4.5133	2.7986	4.5133	4.3667	2.5555	2.5555
H15	2.7280	2.7280	1.1015	2.1482	3.2929	2.1482	4.0000	4.0000	1.9797	2.7593	4.4378	2.7593	2.4740	2.4740		3.0496	3.9269	3.0496	4.5133	4.5133	2.7986	2.5555	4.3667	2.5555
H16	2.1482	3.2929	2.1482	1.1015	2.7280	2.7280	2.7593	4.4378	2.7593	1.9797	4.0000	4.0000	3.0496	3.9269	3.0496		2.4740	2.4740	2.5555	4.3667	2.5555	2.7986	4.5133	4.5133
H17	2.1482	2.1482	3.2929	2.7280	1.1015	2.7280	2.7593	2.7593	4.4378	4.0000	1.9797	4.0000	3.0496	3.0496	3.9269	2.4740		2.4740	2.5555	2.5555	4.3667	4.5133	2.7986	4.5133
H18	3.2929	2.1482	2.1482	2.7280	2.7280	1.1015	4.4378	2.7593	2.7593	4.0000	4.0000	1.9797	3.9269	3.0496	3.0496	2.4740	2.4740		4.3667	2.5555	2.5555	4.5133	4.5133	2.7986
H19	1.9398	4.0646	4.0646	2.6486	2.6486	4.4467	0.9614	5.0665	5.0665	3.0698	3.0698	5.8454	2.7986	4.5133	4.5133	2.5555	2.5555	4.3667		5.0677	5.0677	3.5635	3.5635	6.1951
H20	4.0646	1.9398	4.0646	4.4467	2.6486	2.6486	5.0665	0.9614	5.0665	5.8454	3.0698	3.0698	4.5133	2.7986	4.5133	4.3667	2.5555	2.5555	5.0677		5.0677	6.1951	3.5635	3.5635
H21	4.0646	4.0646	1.9398	2.6486	4.4467	2.6486	5.0665	5.0665	0.9614	3.0698	5.8454	3.0698	4.5133	4.5133	2.7986	2.5555	4.3667	2.5555	5.0677	5.0677		3.5635	6.1951	3.5635
H22	2.6486	4.4467	2.6486	1.9398	4.0646	4.0646	3.0698	5.8454	3.0698	0.9614	5.0665	5.0665	2.5555	4.3667	2.5555	2.7986	4.5133	4.5133	3.5635	6.1951	3.5635		5.0677	5.0677
H23	2.6486	2.6486	4.4467	4.0646	1.9398	4.0646	3.0698	3.0698	5.8454	5.0665	0.9614	5.0665	2.5555	2.5555	4.3667	4.5133	2.7986	4.5133	3.5635	3.5635	6.1951	5.0677		5.0677
H24	4.4467	2.6486	2.6486	4.0646	4.0646	1.9398	5.8454	3.0698	3.0698	5.0665	5.0665	0.9614	4.3667	2.5555	2.5555	4.5133	4.5133	2.7986	6.1951	3.5635	3.5635	5.0677	5.0677

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.235	C1	C4	O10	113.055
C1	C4	H16	108.039	C1	C5	C2	110.235
C1	C5	O11	113.055	C1	C5	H17	108.039
C1	O7	H19	109.061	C2	C5	O11	113.055
C2	C5	H17	108.039	C2	C6	C3	110.235
C2	C6	O12	113.055	C2	C6	H18	108.039
C2	O8	H20	109.061	C3	C4	O10	113.055
C3	C4	H16	108.039	C3	C6	O12	113.055
C3	C6	H18	108.039	C3	O9	H21	109.061
C4	C1	C5	110.235	C4	C1	O7	113.055
C4	C1	H13	108.039	C4	C3	C6	110.235
C4	C3	O9	113.055	C4	C3	H15	108.039
C4	O10	H22	109.061	C5	C1	O7	113.055
C5	C1	H13	108.039	C5	C2	C6	110.235
C5	C2	O8	113.055	C5	C2	H14	108.039
C5	O11	H23	109.061	C6	C2	O8	113.055
C6	C2	H14	108.039	C6	C3	O9	113.055
C6	C3	H15	108.039	C6	O12	H24	109.061
O7	C1	H13	103.998	O8	C2	H14	103.998
O9	C3	H15	103.998	O10	C4	H16	103.998
O11	C5	H17	103.998	O12	C6	H18	103.998

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.051
2	C	-0.051
3	C	-0.051
4	C	-0.051
5	C	-0.051
6	C	-0.051
7	O	-0.528
8	O	-0.528
9	O	-0.528
10	O	-0.528
11	O	-0.528
12	O	-0.528
13	H	0.193
14	H	0.193
15	H	0.193
16	H	0.193
17	H	0.193
18	H	0.193
19	H	0.386
20	H	0.386
21	H	0.386
22	H	0.386
23	H	0.386
24	H	0.386

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	-84.326	0.000	0.000
y	0.000	-84.326	0.000
z	0.000	0.000	-56.086

Traceless
	x	y	z
x	-14.120	0.000	0.000
y	0.000	-14.120	0.000
z	0.000	0.000	28.241

Polar
3z²-r²	56.481
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	12.583	0.000	0.000
y	0.000	12.583	0.000
z	0.000	0.000	11.716

<r²> (average value of r²) Å²

<r²>	587.397
(<r²>)^1/2	24.236

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: PBE1PBE/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: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)