CCCBDB calculation results Page

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

Energy calculated at CCD/6-311G**

	hartrees
Energy at 0K	-685.631927
Energy at 298.15K	-685.648097
HF Energy	-683.509045
Nuclear repulsion energy	829.267001

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 CCD/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3920	3744	0.00
2	A_1g	3034	2898	0.00
3	A_1g	1487	1421	0.00
4	A_1g	1384	1322	0.00
5	A_1g	1237	1182	0.00
6	A_1g	1042	995	0.00
7	A_1g	455	435	0.00
8	A_1g	123	117	0.00
9	A_1u	1391	1328	0.00
10	A_1u	1088	1039	0.00
11	A_1u	345	329	0.00
12	A_1u	155	148	0.00
13	A_2g	1201	1147	0.00
14	A_2g	660	630	0.00
15	A_2g	180	172	0.00
16	A_2u	3918	3742	108.37
17	A_2u	3062	2925	169.41
18	A_2u	1483	1417	30.77
19	A_2u	1324	1264	2.55
20	A_2u	1180	1127	37.20
21	A_2u	588	562	0.41
22	A_2u	235	224	27.41
23	E_g	3918	3742	0.00
23	E_g	3918	3742	0.00
24	E_g	3039	2902	0.00
24	E_g	3039	2902	0.00
25	E_g	1471	1405	0.00
25	E_g	1471	1405	0.00
26	E_g	1439	1374	0.00
26	E_g	1439	1374	0.00
27	E_g	1245	1189	0.00
27	E_g	1245	1189	0.00
28	E_g	1196	1143	0.00
28	E_g	1196	1143	0.00
29	E_g	1059	1011	0.00
29	E_g	1059	1011	0.00
30	E_g	420	401	0.00
30	E_g	420	401	0.00
31	E_g	385	367	0.00
31	E_g	385	367	0.00
32	E_g	314	300	0.00
32	E_g	314	300	0.00
33	E_g	162	154	0.00
33	E_g	162	154	0.00
34	E_u	3919	3743	28.74
34	E_u	3919	3743	28.74
35	E_u	3027	2891	1.38
35	E_u	3027	2891	1.38
36	E_u	1470	1404	149.10
36	E_u	1470	1404	149.01
37	E_u	1406	1343	28.72
37	E_u	1406	1343	28.75
38	E_u	1239	1183	132.94
38	E_u	1239	1183	132.85
39	E_u	1191	1138	20.23
39	E_u	1191	1138	20.25
40	E_u	1028	981	231.95
40	E_u	1028	981	231.85
41	E_u	643	614	9.09
41	E_u	643	614	9.04
42	E_u	332	317	137.78
42	E_u	332	317	137.63
43	E_u	222	212	231.62
43	E_u	222	212	231.42
44	E_u	73	70	4.27
44	E_u	73	70	4.35

Unscaled Zero Point Vibrational Energy (zpe) 43941.6 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 41968.6 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 CCD/6-311G**

A	B	C
0.03284	0.03284	0.01719

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

Geometric Data calculated at CCD/6-311G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.264	0.729	0.241
C2	0.000	-1.459	0.241
C3	1.264	0.729	0.241
C4	0.000	1.459	-0.241
C5	-1.264	-0.729	-0.241
C6	1.264	-0.729	-0.241
O7	-2.445	1.411	-0.103
O8	0.000	-2.823	-0.103
O9	2.445	1.411	-0.103
O10	0.000	2.823	0.103
O11	-2.445	-1.411	0.103
O12	2.445	-1.411	0.103
H13	-1.256	0.725	1.343
H14	0.000	-1.451	1.343
H15	1.256	0.725	1.343
H16	0.000	1.451	-1.343
H17	-1.256	-0.725	-1.343
H18	1.256	-0.725	-1.343
H19	-2.494	1.440	-1.060
H20	0.000	-2.880	-1.060
H21	2.494	1.440	-1.060
H22	0.000	2.880	1.060
H23	-2.494	-1.440	1.060
H24	2.494	-1.440	1.060

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		2.5270	2.5270	1.5367	1.5367	2.9576	1.4066	3.7859	3.7859	2.4489	2.4489	4.2839	1.1019	2.7503	2.7503	2.1512	2.1512	3.3132	1.9269	4.0396	4.0396	2.6252	2.6252	4.4156
C2	2.5270		2.5270	2.9576	1.5367	1.5367	3.7859	1.4066	3.7859	4.2839	2.4489	2.4489	2.7503	1.1019	2.7503	3.3132	2.1512	2.1512	4.0396	1.9269	4.0396	4.4156	2.6252	2.6252
C3	2.5270	2.5270		1.5367	2.9576	1.5367	3.7859	3.7859	1.4066	2.4489	4.2839	2.4489	2.7503	2.7503	1.1019	2.1512	3.3132	2.1512	4.0396	4.0396	1.9269	2.6252	4.4156	2.6252
C4	1.5367	2.9576	1.5367		2.5270	2.5270	2.4489	4.2839	2.4489	1.4066	3.7859	3.7859	2.1512	3.3132	2.1512	1.1019	2.7503	2.7503	2.6252	4.4156	2.6252	1.9269	4.0396	4.0396
C5	1.5367	1.5367	2.9576	2.5270		2.5270	2.4489	2.4489	4.2839	3.7859	1.4066	3.7859	2.1512	2.1512	3.3132	2.7503	1.1019	2.7503	2.6252	2.6252	4.4156	4.0396	1.9269	4.0396
C6	2.9576	1.5367	1.5367	2.5270	2.5270		4.2839	2.4489	2.4489	3.7859	3.7859	1.4066	3.3132	2.1512	2.1512	2.7503	2.7503	1.1019	4.4156	2.6252	2.6252	4.0396	4.0396	1.9269
O7	1.4066	3.7859	3.7859	2.4489	2.4489	4.2839		4.8890	4.8891	2.8302	2.8302	5.6492	1.9935	4.0323	4.0323	2.7413	2.7413	4.4497	0.9584	5.0307	5.0307	3.0799	3.0799	5.8202
O8	3.7859	1.4066	3.7859	4.2839	2.4489	2.4489	4.8890		4.8890	5.6492	2.8302	2.8302	4.0323	1.9935	4.0323	4.4497	2.7413	2.7413	5.0307	0.9584	5.0307	5.8202	3.0799	3.0799
O9	3.7859	3.7859	1.4066	2.4489	4.2839	2.4489	4.8891	4.8890		2.8302	5.6492	2.8302	4.0323	4.0323	1.9935	2.7413	4.4497	2.7413	5.0307	5.0307	0.9584	3.0799	5.8202	3.0799
O10	2.4489	4.2839	2.4489	1.4066	3.7859	3.7859	2.8302	5.6492	2.8302		4.8890	4.8890	2.7413	4.4497	2.7413	1.9935	4.0323	4.0323	3.0799	5.8202	3.0799	0.9584	5.0307	5.0307
O11	2.4489	2.4489	4.2839	3.7859	1.4066	3.7859	2.8302	2.8302	5.6492	4.8890		4.8891	2.7413	2.7413	4.4497	4.0323	1.9935	4.0323	3.0799	3.0799	5.8202	5.0307	0.9584	5.0307
O12	4.2839	2.4489	2.4489	3.7859	3.7859	1.4066	5.6492	2.8302	2.8302	4.8890	4.8891		4.4497	2.7413	2.7413	4.0323	4.0323	1.9935	5.8202	3.0799	3.0799	5.0307	5.0307	0.9584
H13	1.1019	2.7503	2.7503	2.1512	2.1512	3.3132	1.9935	4.0323	4.0323	2.7413	2.7413	4.4497		2.5128	2.5128	3.0531	3.0531	3.9542	2.7960	4.5114	4.5114	2.5103	2.5103	4.3401
H14	2.7503	1.1019	2.7503	3.3132	2.1512	2.1512	4.0323	1.9935	4.0323	4.4497	2.7413	2.7413	2.5128		2.5128	3.9542	3.0531	3.0531	4.5114	2.7960	4.5114	4.3401	2.5103	2.5103
H15	2.7503	2.7503	1.1019	2.1512	3.3132	2.1512	4.0323	4.0323	1.9935	2.7413	4.4497	2.7413	2.5128	2.5128		3.0531	3.9542	3.0531	4.5114	4.5114	2.7960	2.5103	4.3401	2.5103
H16	2.1512	3.3132	2.1512	1.1019	2.7503	2.7503	2.7413	4.4497	2.7413	1.9935	4.0323	4.0323	3.0531	3.9542	3.0531		2.5128	2.5128	2.5103	4.3401	2.5103	2.7960	4.5114	4.5114
H17	2.1512	2.1512	3.3132	2.7503	1.1019	2.7503	2.7413	2.7413	4.4497	4.0323	1.9935	4.0323	3.0531	3.0531	3.9542	2.5128		2.5128	2.5103	2.5103	4.3401	4.5114	2.7960	4.5114
H18	3.3132	2.1512	2.1512	2.7503	2.7503	1.1019	4.4497	2.7413	2.7413	4.0323	4.0323	1.9935	3.9542	3.0531	3.0531	2.5128	2.5128		4.3401	2.5103	2.5103	4.5114	4.5114	2.7960
H19	1.9269	4.0396	4.0396	2.6252	2.6252	4.4156	0.9584	5.0307	5.0307	3.0799	3.0799	5.8202	2.7960	4.5114	4.5114	2.5103	2.5103	4.3401		4.9885	4.9885	3.5761	3.5761	6.1379
H20	4.0396	1.9269	4.0396	4.4156	2.6252	2.6252	5.0307	0.9584	5.0307	5.8202	3.0799	3.0799	4.5114	2.7960	4.5114	4.3401	2.5103	2.5103	4.9885		4.9885	6.1379	3.5761	3.5761
H21	4.0396	4.0396	1.9269	2.6252	4.4156	2.6252	5.0307	5.0307	0.9584	3.0799	5.8202	3.0799	4.5114	4.5114	2.7960	2.5103	4.3401	2.5103	4.9885	4.9885		3.5761	6.1379	3.5761
H22	2.6252	4.4156	2.6252	1.9269	4.0396	4.0396	3.0799	5.8202	3.0799	0.9584	5.0307	5.0307	2.5103	4.3401	2.5103	2.7960	4.5114	4.5114	3.5761	6.1379	3.5761		4.9885	4.9885
H23	2.6252	2.6252	4.4156	4.0396	1.9269	4.0396	3.0799	3.0799	5.8202	5.0307	0.9584	5.0307	2.5103	2.5103	4.3401	4.5114	2.7960	4.5114	3.5761	3.5761	6.1379	4.9885		4.9885
H24	4.4156	2.6252	2.6252	4.0396	4.0396	1.9269	5.8202	3.0799	3.0799	5.0307	5.0307	0.9584	4.3401	2.5103	2.5103	4.5114	4.5114	2.7960	6.1379	3.5761	3.5761	4.9885	4.9885

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.611	C1	C4	O10	112.539
C1	C4	H16	108.092	C1	C5	C2	110.611
C1	C5	O11	112.539	C1	C5	H17	108.092
C1	O7	H19	107.612	C2	C5	O11	112.539
C2	C5	H17	108.092	C2	C6	C3	110.611
C2	C6	O12	112.539	C2	C6	H18	108.092
C2	O8	H20	107.612	C3	C4	O10	112.539
C3	C4	H16	108.092	C3	C6	O12	112.539
C3	C6	H18	108.092	C3	O9	H21	107.612
C4	C1	C5	110.611	C4	C1	O7	112.539
C4	C1	H13	108.092	C4	C3	C6	110.611
C4	C3	O9	112.539	C4	C3	H15	108.092
C4	O10	H22	107.612	C5	C1	O7	112.539
C5	C1	H13	108.092	C5	C2	C6	110.611
C5	C2	O8	112.539	C5	C2	H14	108.092
C5	O11	H23	107.612	C6	C2	O8	112.539
C6	C2	H14	108.092	C6	C3	O9	112.539
C6	C3	H15	108.092	C6	O12	H24	107.612
O7	C1	H13	104.604	O8	C2	H14	104.604
O9	C3	H15	104.604	O10	C4	H16	104.604
O11	C5	H17	104.604	O12	C6	H18	104.604

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

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

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)