CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G

	hartrees
Energy at 0K	-684.332642
Energy at 298.15K
HF Energy	-682.993985
Nuclear repulsion energy	812.836180

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3648	3500	0.00
2	A_1g	3003	2881	0.00
3	A_1g	1442	1384	0.00
4	A_1g	1364	1309	0.00
5	A_1g	1161	1114	0.00
6	A_1g	1016	975	0.00
7	A_1g	440	422	0.00
8	A_1g	119	114	0.00
9	A_1u	1369	1314	0.00
10	A_1u	1050	1008	0.00
11	A_1u	346	332	0.00
12	A_1u	99	95	0.00
13	A_2g	1215	1166	0.00
14	A_2g	632	606	0.00
15	A_2g	154i	148i	0.00
16	A_2u	3647	3499	21.59
17	A_2u	3034	2912	125.74
18	A_2u	1457	1398	32.04
19	A_2u	1306	1253	0.84
20	A_2u	1106	1061	23.28
21	A_2u	563	540	0.10
22	A_2u	228	219	34.78
23	E_g	3647	3499	0.00
23	E_g	3647	3499	0.00
24	E_g	3011	2889	0.00
24	E_g	3011	2889	0.00
25	E_g	1439	1381	0.00
25	E_g	1439	1381	0.00
26	E_g	1413	1356	0.00
26	E_g	1413	1356	0.00
27	E_g	1236	1186	0.00
27	E_g	1236	1186	0.00
28	E_g	1135	1089	0.00
28	E_g	1135	1089	0.00
29	E_g	984	944	0.00
29	E_g	984	944	0.00
30	E_g	406	389	0.00
30	E_g	406	389	0.00
31	E_g	377	362	0.00
31	E_g	377	362	0.00
32	E_g	317	304	0.00
32	E_g	317	304	0.00
33	E_g	95	91	0.00
33	E_g	95	91	0.00
34	E_u	3647	3499	30.64
34	E_u	3647	3499	30.65
35	E_u	2998	2876	0.36
35	E_u	2998	2876	0.36
36	E_u	1427	1370	63.12
36	E_u	1427	1370	63.15
37	E_u	1399	1342	55.28
37	E_u	1399	1342	55.29
38	E_u	1212	1162	95.32
38	E_u	1212	1162	95.25
39	E_u	1141	1095	43.14
39	E_u	1141	1095	43.15
40	E_u	960	921	265.44
40	E_u	960	921	265.33
41	E_u	631	605	6.41
41	E_u	631	605	6.39
42	E_u	304	291	98.34
42	E_u	304	291	98.40
43	E_u	135	129	402.94
43	E_u	135	129	402.55
44	E_u	70	67	37.51
44	E_u	70	67	38.02

Unscaled Zero Point Vibrational Energy (zpe) 42027.0 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 40324.9 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/6-31G

A	B	C
0.03160	0.03160	0.01650

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

Geometric Data calculated at CCD/6-31G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.271	0.734	0.255
C2	0.000	-1.468	0.255
C3	1.271	0.734	0.255
C4	0.000	1.468	-0.255
C5	-1.271	-0.734	-0.255
C6	1.271	-0.734	-0.255
O7	-2.498	1.442	-0.059
O8	0.000	-2.884	-0.059
O9	2.498	1.442	-0.059
O10	0.000	2.884	0.059
O11	-2.498	-1.442	0.059
O12	2.498	-1.442	0.059
H13	-1.258	0.727	1.361
H14	0.000	-1.453	1.361
H15	1.258	0.727	1.361
H16	0.000	1.453	-1.361
H17	-1.258	-0.727	-1.361
H18	1.258	-0.727	-1.361
H19	-2.624	1.515	-1.027
H20	0.000	-3.030	-1.027
H21	2.624	1.515	-1.027
H22	0.000	3.030	1.027
H23	-2.624	-1.515	1.027
H24	2.624	-1.515	1.027

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		2.5419	2.5419	1.5537	1.5537	2.9791	1.4513	3.8478	3.8478	2.5059	2.5059	4.3564	1.1061	2.7606	2.7606	2.1782	2.1782	3.3380	2.0211	4.1743	4.1743	2.7356	2.7356	4.5632
C2	2.5419		2.5419	2.9791	1.5537	1.5537	3.8478	1.4513	3.8478	4.3564	2.5059	2.5059	2.7606	1.1061	2.7606	3.3380	2.1782	2.1782	4.1743	2.0211	4.1743	4.5632	2.7356	2.7356
C3	2.5419	2.5419		1.5537	2.9791	1.5537	3.8478	3.8478	1.4513	2.5059	4.3564	2.5059	2.7606	2.7606	1.1061	2.1782	3.3380	2.1782	4.1743	4.1743	2.0211	2.7356	4.5632	2.7356
C4	1.5537	2.9791	1.5537		2.5419	2.5419	2.5059	4.3564	2.5059	1.4513	3.8478	3.8478	2.1782	3.3380	2.1782	1.1061	2.7606	2.7606	2.7356	4.5632	2.7356	2.0211	4.1743	4.1743
C5	1.5537	1.5537	2.9791	2.5419		2.5419	2.5059	2.5059	4.3564	3.8478	1.4513	3.8478	2.1782	2.1782	3.3380	2.7606	1.1061	2.7606	2.7356	2.7356	4.5632	4.1743	2.0211	4.1743
C6	2.9791	1.5537	1.5537	2.5419	2.5419		4.3564	2.5059	2.5059	3.8478	3.8478	1.4513	3.3380	2.1782	2.1782	2.7606	2.7606	1.1061	4.5632	2.7356	2.7356	4.1743	4.1743	2.0211
O7	1.4513	3.8478	3.8478	2.5059	2.5059	4.3564		4.9961	4.9961	2.8869	2.8869	5.7702	2.0161	4.0791	4.0791	2.8171	2.8171	4.5289	0.9791	5.2133	5.2133	3.1527	3.1527	6.0132
O8	3.8478	1.4513	3.8478	4.3564	2.5059	2.5059	4.9961		4.9961	5.7702	2.8869	2.8869	4.0791	2.0161	4.0791	4.5289	2.8171	2.8171	5.2133	0.9791	5.2133	6.0132	3.1527	3.1527
O9	3.8478	3.8478	1.4513	2.5059	4.3564	2.5059	4.9961	4.9961		2.8869	5.7702	2.8869	4.0791	4.0791	2.0161	2.8171	4.5289	2.8171	5.2133	5.2133	0.9791	3.1527	6.0132	3.1527
O10	2.5059	4.3564	2.5059	1.4513	3.8478	3.8478	2.8869	5.7702	2.8869		4.9961	4.9961	2.8171	4.5289	2.8171	2.0161	4.0791	4.0791	3.1527	6.0132	3.1527	0.9791	5.2133	5.2133
O11	2.5059	2.5059	4.3564	3.8478	1.4513	3.8478	2.8869	2.8869	5.7702	4.9961		4.9961	2.8171	2.8171	4.5289	4.0791	2.0161	4.0791	3.1527	3.1527	6.0132	5.2133	0.9791	5.2133
O12	4.3564	2.5059	2.5059	3.8478	3.8478	1.4513	5.7702	2.8869	2.8869	4.9961	4.9961		4.5289	2.8171	2.8171	4.0791	4.0791	2.0161	6.0132	3.1527	3.1527	5.2133	5.2133	0.9791
H13	1.1061	2.7606	2.7606	2.1782	2.1782	3.3380	2.0161	4.0791	4.0791	2.8171	2.8171	4.5289		2.5169	2.5169	3.0857	3.0857	3.9820	2.8617	4.6258	4.6258	2.6459	2.6459	4.4955
H14	2.7606	1.1061	2.7606	3.3380	2.1782	2.1782	4.0791	2.0161	4.0791	4.5289	2.8171	2.8171	2.5169		2.5169	3.9820	3.0857	3.0857	4.6258	2.8617	4.6258	4.4955	2.6459	2.6459
H15	2.7606	2.7606	1.1061	2.1782	3.3380	2.1782	4.0791	4.0791	2.0161	2.8171	4.5289	2.8171	2.5169	2.5169		3.0857	3.9820	3.0857	4.6258	4.6258	2.8617	2.6459	4.4955	2.6459
H16	2.1782	3.3380	2.1782	1.1061	2.7606	2.7606	2.8171	4.5289	2.8171	2.0161	4.0791	4.0791	3.0857	3.9820	3.0857		2.5169	2.5169	2.6459	4.4955	2.6459	2.8617	4.6258	4.6258
H17	2.1782	2.1782	3.3380	2.7606	1.1061	2.7606	2.8171	2.8171	4.5289	4.0791	2.0161	4.0791	3.0857	3.0857	3.9820	2.5169		2.5169	2.6459	2.6459	4.4955	4.6258	2.8617	4.6258
H18	3.3380	2.1782	2.1782	2.7606	2.7606	1.1061	4.5289	2.8171	2.8171	4.0791	4.0791	2.0161	3.9820	3.0857	3.0857	2.5169	2.5169		4.4955	2.6459	2.6459	4.6258	4.6258	2.8617
H19	2.0211	4.1743	4.1743	2.7356	2.7356	4.5632	0.9791	5.2133	5.2133	3.1527	3.1527	6.0132	2.8617	4.6258	4.6258	2.6459	2.6459	4.4955		5.2480	5.2480	3.6605	3.6605	6.3985
H20	4.1743	2.0211	4.1743	4.5632	2.7356	2.7356	5.2133	0.9791	5.2133	6.0132	3.1527	3.1527	4.6258	2.8617	4.6258	4.4955	2.6459	2.6459	5.2480		5.2480	6.3985	3.6605	3.6605
H21	4.1743	4.1743	2.0211	2.7356	4.5632	2.7356	5.2133	5.2133	0.9791	3.1527	6.0132	3.1527	4.6258	4.6258	2.8617	2.6459	4.4955	2.6459	5.2480	5.2480		3.6605	6.3985	3.6605
H22	2.7356	4.5632	2.7356	2.0211	4.1743	4.1743	3.1527	6.0132	3.1527	0.9791	5.2133	5.2133	2.6459	4.4955	2.6459	2.8617	4.6258	4.6258	3.6605	6.3985	3.6605		5.2480	5.2480
H23	2.7356	2.7356	4.5632	4.1743	2.0211	4.1743	3.1527	3.1527	6.0132	5.2133	0.9791	5.2133	2.6459	2.6459	4.4955	4.6258	2.8617	4.6258	3.6605	3.6605	6.3985	5.2480		5.2480
H24	4.5632	2.7356	2.7356	4.1743	4.1743	2.0211	6.0132	3.1527	3.1527	5.2133	5.2133	0.9791	4.4955	2.6459	2.6459	4.6258	4.6258	2.8617	6.3985	3.6605	3.6605	5.2480	5.2480

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.771	C1	C4	O10	112.960
C1	C4	H16	108.795	C1	C5	C2	109.771
C1	C5	O11	112.960	C1	C5	H17	108.795
C1	O7	H19	111.033	C2	C5	O11	112.960
C2	C5	H17	108.795	C2	C6	C3	109.771
C2	C6	O12	112.960	C2	C6	H18	108.795
C2	O8	H20	111.033	C3	C4	O10	112.960
C3	C4	H16	108.795	C3	C6	O12	112.960
C3	C6	H18	108.795	C3	O9	H21	111.033
C4	C1	C5	109.771	C4	C1	O7	112.960
C4	C1	H13	108.795	C4	C3	C6	109.771
C4	C3	O9	112.960	C4	C3	H15	108.795
C4	O10	H22	111.033	C5	C1	O7	112.960
C5	C1	H13	108.795	C5	C2	C6	109.771
C5	C2	O8	112.960	C5	C2	H14	108.795
C5	O11	H23	111.033	C6	C2	O8	112.960
C6	C2	H14	108.795	C6	C3	O9	112.960
C6	C3	H15	108.795	C6	O12	H24	111.033
O7	C1	H13	103.237	O8	C2	H14	103.237
O9	C3	H15	103.237	O10	C4	H16	103.237
O11	C5	H17	103.237	O12	C6	H18	103.237

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: CCD/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: CCD/6-31G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)