CCCBDB calculation results Page

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

Energy calculated at QCISD/6-311G**

	hartrees
Energy at 0K	-685.653472
Energy at 298.15K	-685.669596
HF Energy	-683.508094
Nuclear repulsion energy	828.476256

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 QCISD/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3893	3714	0.00
2	A_1g	3025	2886	0.00
3	A_1g	1481	1413	0.00
4	A_1g	1378	1315	0.00
5	A_1g	1226	1170	0.00
6	A_1g	1037	990	0.00
7	A_1g	453	432	0.00
8	A_1g	122	117	0.00
9	A_1u	1383	1319	0.00
10	A_1u	1079	1029	0.00
11	A_1u	343	327	0.00
12	A_1u	154	147	0.00
13	A_2g	1195	1140	0.00
14	A_2g	656	626	0.00
15	A_2g	183	175	0.00
16	A_2u	3891	3712	96.90
17	A_2u	3053	2913	173.21
18	A_2u	1478	1410	31.55
19	A_2u	1315	1254	3.06
20	A_2u	1169	1115	36.69
21	A_2u	585	558	0.43
22	A_2u	233	222	27.15
23	E_g	3891	3712	0.00
23	E_g	3891	3712	0.00
24	E_g	3028	2889	0.00
24	E_g	3028	2889	0.00
25	E_g	1465	1398	0.00
25	E_g	1465	1398	0.00
26	E_g	1431	1365	0.00
26	E_g	1431	1365	0.00
27	E_g	1240	1183	0.00
27	E_g	1240	1183	0.00
28	E_g	1186	1131	0.00
28	E_g	1185	1131	0.00
29	E_g	1048	1000	0.00
29	E_g	1048	1000	0.00
30	E_g	419	400	0.00
30	E_g	419	400	0.00
31	E_g	382	364	0.00
31	E_g	382	364	0.00
32	E_g	313	299	0.00
32	E_g	313	299	0.00
33	E_g	160	153	0.00
33	E_g	160	153	0.00
34	E_u	3891	3713	29.31
34	E_u	3891	3713	29.32
35	E_u	3017	2879	1.33
35	E_u	3017	2879	1.33
36	E_u	1463	1396	149.04
36	E_u	1463	1396	148.95
37	E_u	1399	1334	26.78
37	E_u	1399	1334	26.81
38	E_u	1232	1175	126.25
38	E_u	1232	1175	126.16
39	E_u	1182	1128	25.05
39	E_u	1182	1128	25.07
40	E_u	1019	973	233.30
40	E_u	1019	972	233.20
41	E_u	641	611	10.03
41	E_u	641	611	9.98
42	E_u	331	316	143.55
42	E_u	331	316	143.41
43	E_u	222	212	220.33
43	E_u	222	212	220.13
44	E_u	73	70	4.09
44	E_u	73	70	4.17

Unscaled Zero Point Vibrational Energy (zpe) 43697.8 cm^-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 41692.1 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 QCISD/6-311G**

A	B	C
0.03278	0.03278	0.01715

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

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

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.264	0.730	0.242
C2	0.000	-1.459	0.242
C3	1.264	0.730	0.242
C4	0.000	1.459	-0.242
C5	-1.264	-0.730	-0.242
C6	1.264	-0.730	-0.242
O7	-2.447	1.413	-0.100
O8	0.000	-2.826	-0.100
O9	2.447	1.413	-0.100
O10	0.000	2.826	0.100
O11	-2.447	-1.413	0.100
O12	2.447	-1.413	0.100
H13	-1.256	0.725	1.345
H14	0.000	-1.450	1.345
H15	1.256	0.725	1.345
H16	0.000	1.450	-1.345
H17	-1.256	-0.725	-1.345
H18	1.256	-0.725	-1.345
H19	-2.496	1.441	-1.058
H20	0.000	-2.882	-1.058
H21	2.496	1.441	-1.058
H22	0.000	2.882	1.058
H23	-2.496	-1.441	1.058
H24	2.496	-1.441	1.058

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		2.5276	2.5276	1.5377	1.5377	2.9585	1.4090	3.7891	3.7891	2.4520	2.4520	4.2877	1.1024	2.7501	2.7501	2.1528	2.1528	3.3139	1.9274	4.0411	4.0411	2.6257	2.6257	4.4169
C2	2.5276		2.5276	2.9585	1.5377	1.5377	3.7891	1.4090	3.7891	4.2877	2.4520	2.4520	2.7501	1.1024	2.7501	3.3139	2.1528	2.1528	4.0411	1.9274	4.0411	4.4169	2.6257	2.6257
C3	2.5276	2.5276		1.5377	2.9585	1.5377	3.7891	3.7891	1.4090	2.4520	4.2877	2.4520	2.7501	2.7501	1.1024	2.1528	3.3139	2.1528	4.0411	4.0411	1.9274	2.6257	4.4169	2.6257
C4	1.5377	2.9585	1.5377		2.5276	2.5276	2.4520	4.2877	2.4520	1.4090	3.7891	3.7891	2.1528	3.3139	2.1528	1.1024	2.7501	2.7501	2.6257	4.4169	2.6257	1.9274	4.0411	4.0411
C5	1.5377	1.5377	2.9585	2.5276		2.5276	2.4520	2.4520	4.2877	3.7891	1.4090	3.7891	2.1528	2.1528	3.3139	2.7501	1.1024	2.7501	2.6257	2.6257	4.4169	4.0411	1.9274	4.0411
C6	2.9585	1.5377	1.5377	2.5276	2.5276		4.2877	2.4520	2.4520	3.7891	3.7891	1.4090	3.3139	2.1528	2.1528	2.7501	2.7501	1.1024	4.4169	2.6257	2.6257	4.0411	4.0411	1.9274
O7	1.4090	3.7891	3.7891	2.4520	2.4520	4.2877		4.8949	4.8949	2.8331	2.8331	5.6556	1.9953	4.0341	4.0341	2.7459	2.7459	4.4534	0.9599	5.0351	5.0351	3.0804	3.0804	5.8240
O8	3.7891	1.4090	3.7891	4.2877	2.4520	2.4520	4.8949		4.8949	5.6556	2.8331	2.8331	4.0341	1.9953	4.0341	4.4534	2.7459	2.7459	5.0351	0.9599	5.0351	5.8240	3.0804	3.0804
O9	3.7891	3.7891	1.4090	2.4520	4.2877	2.4520	4.8949	4.8949		2.8331	5.6556	2.8331	4.0341	4.0341	1.9953	2.7459	4.4534	2.7459	5.0351	5.0351	0.9599	3.0804	5.8240	3.0804
O10	2.4520	4.2877	2.4520	1.4090	3.7891	3.7891	2.8331	5.6556	2.8331		4.8949	4.8949	2.7459	4.4534	2.7459	1.9953	4.0341	4.0341	3.0804	5.8240	3.0804	0.9599	5.0351	5.0351
O11	2.4520	2.4520	4.2877	3.7891	1.4090	3.7891	2.8331	2.8331	5.6556	4.8949		4.8949	2.7459	2.7459	4.4534	4.0341	1.9953	4.0341	3.0804	3.0804	5.8240	5.0351	0.9599	5.0351
O12	4.2877	2.4520	2.4520	3.7891	3.7891	1.4090	5.6556	2.8331	2.8331	4.8949	4.8949		4.4534	2.7459	2.7459	4.0341	4.0341	1.9953	5.8240	3.0804	3.0804	5.0351	5.0351	0.9599
H13	1.1024	2.7501	2.7501	2.1528	2.1528	3.3139	1.9953	4.0341	4.0341	2.7459	2.7459	4.4534		2.5114	2.5114	3.0553	3.0553	3.9550	2.7972	4.5121	4.5121	2.5119	2.5119	4.3410
H14	2.7501	1.1024	2.7501	3.3139	2.1528	2.1528	4.0341	1.9953	4.0341	4.4534	2.7459	2.7459	2.5114		2.5114	3.9550	3.0553	3.0553	4.5121	2.7972	4.5121	4.3410	2.5119	2.5119
H15	2.7501	2.7501	1.1024	2.1528	3.3139	2.1528	4.0341	4.0341	1.9953	2.7459	4.4534	2.7459	2.5114	2.5114		3.0553	3.9550	3.0553	4.5121	4.5121	2.7972	2.5119	4.3410	2.5119
H16	2.1528	3.3139	2.1528	1.1024	2.7501	2.7501	2.7459	4.4534	2.7459	1.9953	4.0341	4.0341	3.0553	3.9550	3.0553		2.5114	2.5114	2.5119	4.3410	2.5119	2.7972	4.5121	4.5121
H17	2.1528	2.1528	3.3139	2.7501	1.1024	2.7501	2.7459	2.7459	4.4534	4.0341	1.9953	4.0341	3.0553	3.0553	3.9550	2.5114		2.5114	2.5119	2.5119	4.3410	4.5121	2.7972	4.5121
H18	3.3139	2.1528	2.1528	2.7501	2.7501	1.1024	4.4534	2.7459	2.7459	4.0341	4.0341	1.9953	3.9550	3.0553	3.0553	2.5114	2.5114		4.3410	2.5119	2.5119	4.5121	4.5121	2.7972
H19	1.9274	4.0411	4.0411	2.6257	2.6257	4.4169	0.9599	5.0351	5.0351	3.0804	3.0804	5.8240	2.7972	4.5121	4.5121	2.5119	2.5119	4.3410		4.9910	4.9911	3.5756	3.5756	6.1397
H20	4.0411	1.9274	4.0411	4.4169	2.6257	2.6257	5.0351	0.9599	5.0351	5.8240	3.0804	3.0804	4.5121	2.7972	4.5121	4.3410	2.5119	2.5119	4.9910		4.9910	6.1397	3.5756	3.5756
H21	4.0411	4.0411	1.9274	2.6257	4.4169	2.6257	5.0351	5.0351	0.9599	3.0804	5.8240	3.0804	4.5121	4.5121	2.7972	2.5119	4.3410	2.5119	4.9911	4.9910		3.5756	6.1397	3.5756
H22	2.6257	4.4169	2.6257	1.9274	4.0411	4.0411	3.0804	5.8240	3.0804	0.9599	5.0351	5.0351	2.5119	4.3410	2.5119	2.7972	4.5121	4.5121	3.5756	6.1397	3.5756		4.9910	4.9910
H23	2.6257	2.6257	4.4169	4.0411	1.9274	4.0411	3.0804	3.0804	5.8240	5.0351	0.9599	5.0351	2.5119	2.5119	4.3410	4.5121	2.7972	4.5121	3.5756	3.5756	6.1397	4.9910		4.9911
H24	4.4169	2.6257	2.6257	4.0411	4.0411	1.9274	5.8240	3.0804	3.0804	5.0351	5.0351	0.9599	4.3410	2.5119	2.5119	4.5121	4.5121	2.7972	6.1397	3.5756	3.5756	4.9910	4.9911

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.547	C1	C4	O10	112.561
C1	C4	H16	108.130	C1	C5	C2	110.547
C1	C5	O11	112.561	C1	C5	H17	108.130
C1	O7	H19	107.385	C2	C5	O11	112.561
C2	C5	H17	108.130	C2	C6	C3	110.547
C2	C6	O12	112.561	C2	C6	H18	108.130
C2	O8	H20	107.385	C3	C4	O10	112.561
C3	C4	H16	108.130	C3	C6	O12	112.561
C3	C6	H18	108.130	C3	O9	H21	107.385
C4	C1	C5	110.547	C4	C1	O7	112.561
C4	C1	H13	108.130	C4	C3	C6	110.547
C4	C3	O9	112.561	C4	C3	H15	108.130
C4	O10	H22	107.385	C5	C1	O7	112.561
C5	C1	H13	108.130	C5	C2	C6	110.547
C5	C2	O8	112.561	C5	C2	H14	108.130
C5	O11	H23	107.385	C6	C2	O8	112.561
C6	C2	H14	108.130	C6	C3	O9	112.561
C6	C3	H15	108.130	C6	O12	H24	107.385
O7	C1	H13	104.552	O8	C2	H14	104.552
O9	C3	H15	104.552	O10	C4	H16	104.552
O11	C5	H17	104.552	O12	C6	H18	104.552

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

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

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)