CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-685.585540
Energy at 298.15K	-685.601643
HF Energy	-683.507094
Nuclear repulsion energy	829.429335

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3880	3687	0.00
2	A_1g	3040	2889	0.00
3	A_1g	1464	1391	0.00
4	A_1g	1367	1299	0.00
5	A_1g	1215	1154	0.00
6	A_1g	1031	980	0.00
7	A_1g	452	430	0.00
8	A_1g	124	118	0.00
9	A_1u	1361	1293	0.00
10	A_1u	1074	1021	0.00
11	A_1u	342	325	0.00
12	A_1u	157	149	0.00
13	A_2g	1185	1126	0.00
14	A_2g	653	621	0.00
15	A_2g	188	179	0.00
16	A_2u	3878	3684	121.00
17	A_2u	3069	2917	158.88
18	A_2u	1463	1390	32.45
19	A_2u	1303	1238	3.24
20	A_2u	1152	1094	36.37
21	A_2u	584	555	0.43
22	A_2u	231	219	26.27
23	E_g	3878	3685	0.00
23	E_g	3878	3685	0.00
24	E_g	3047	2895	0.00
24	E_g	3047	2895	0.00
25	E_g	1450	1378	0.00
25	E_g	1450	1378	0.00
26	E_g	1410	1340	0.00
26	E_g	1410	1340	0.00
27	E_g	1230	1169	0.00
27	E_g	1230	1169	0.00
28	E_g	1174	1115	0.00
28	E_g	1174	1115	0.00
29	E_g	1041	989	0.00
29	E_g	1041	989	0.00
30	E_g	420	399	0.00
30	E_g	420	399	0.00
31	E_g	379	360	0.00
31	E_g	379	360	0.00
32	E_g	312	297	0.00
32	E_g	312	297	0.00
33	E_g	160	152	0.00
33	E_g	160	152	0.00
34	E_u	3878	3685	35.42
34	E_u	3878	3685	35.42
35	E_u	3034	2883	1.75
35	E_u	3034	2883	1.75
36	E_u	1445	1373	131.35
36	E_u	1445	1373	131.35
37	E_u	1385	1316	23.39
37	E_u	1385	1316	23.39
38	E_u	1220	1159	133.35
38	E_u	1220	1159	133.35
39	E_u	1175	1117	25.21
39	E_u	1175	1117	25.21
40	E_u	1012	961	242.27
40	E_u	1012	961	242.27
41	E_u	639	608	10.68
41	E_u	639	608	10.68
42	E_u	331	315	145.73
42	E_u	331	315	145.73
43	E_u	224	213	215.21
43	E_u	224	213	215.21
44	E_u	74	70	3.72
44	E_u	74	70	3.72

Unscaled Zero Point Vibrational Energy (zpe) 43522.9 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 41355.5 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 MP2/6-311G**

A	B	C
0.03287	0.03287	0.01719

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

Geometric Data calculated at MP2/6-311G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.260	0.727	0.243
C2	0.000	-1.455	0.243
C3	1.260	0.727	0.243
C4	0.000	1.455	-0.243
C5	-1.260	-0.727	-0.243
C6	1.260	-0.727	-0.243
O7	-2.446	1.412	-0.093
O8	0.000	-2.824	-0.093
O9	2.446	1.412	-0.093
O10	0.000	2.824	0.093
O11	-2.446	-1.412	0.093
O12	2.446	-1.412	0.093
H13	-1.248	0.721	1.344
H14	0.000	-1.441	1.344
H15	1.248	0.721	1.344
H16	0.000	1.441	-1.344
H17	-1.248	-0.721	-1.344
H18	1.248	-0.721	-1.344
H19	-2.491	1.438	-1.053
H20	0.000	-2.876	-1.053
H21	2.491	1.438	-1.053
H22	0.000	2.876	1.053
H23	-2.491	-1.438	1.053
H24	2.491	-1.438	1.053

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		2.5196	2.5196	1.5335	1.5335	2.9496	1.4101	3.7834	3.7834	2.4509	2.4509	4.2817	1.1013	2.7391	2.7391	2.1480	2.1480	3.3021	1.9234	4.0313	4.0313	2.6194	2.6194	4.4060
C2	2.5196		2.5196	2.9496	1.5335	1.5335	3.7834	1.4101	3.7834	4.2817	2.4509	2.4509	2.7391	1.1013	2.7391	3.3021	2.1480	2.1480	4.0313	1.9234	4.0313	4.4060	2.6194	2.6194
C3	2.5196	2.5196		1.5335	2.9496	1.5335	3.7834	3.7834	1.4101	2.4509	4.2817	2.4509	2.7391	2.7391	1.1013	2.1480	3.3021	2.1480	4.0313	4.0313	1.9234	2.6194	4.4060	2.6194
C4	1.5335	2.9496	1.5335		2.5196	2.5196	2.4509	4.2817	2.4509	1.4101	3.7834	3.7834	2.1480	3.3021	2.1480	1.1013	2.7391	2.7391	2.6194	4.4060	2.6194	1.9234	4.0313	4.0313
C5	1.5335	1.5335	2.9496	2.5196		2.5196	2.4509	2.4509	4.2817	3.7834	1.4101	3.7834	2.1480	2.1480	3.3021	2.7391	1.1013	2.7391	2.6194	2.6194	4.4060	4.0313	1.9234	4.0313
C6	2.9496	1.5335	1.5335	2.5196	2.5196		4.2817	2.4509	2.4509	3.7834	3.7834	1.4101	3.3021	2.1480	2.1480	2.7391	2.7391	1.1013	4.4060	2.6194	2.6194	4.0313	4.0313	1.9234
O7	1.4101	3.7834	3.7834	2.4509	2.4509	4.2817		4.8919	4.8919	2.8304	2.8304	5.6517	1.9942	4.0235	4.0235	2.7475	2.7475	4.4453	0.9617	5.0293	5.0293	3.0723	3.0723	5.8145
O8	3.7834	1.4101	3.7834	4.2817	2.4509	2.4509	4.8919		4.8919	5.6517	2.8304	2.8304	4.0235	1.9942	4.0235	4.4453	2.7475	2.7475	5.0293	0.9617	5.0293	5.8145	3.0723	3.0723
O9	3.7834	3.7834	1.4101	2.4509	4.2817	2.4509	4.8919	4.8919		2.8304	5.6517	2.8304	4.0235	4.0235	1.9942	2.7475	4.4453	2.7475	5.0293	5.0293	0.9617	3.0723	5.8145	3.0723
O10	2.4509	4.2817	2.4509	1.4101	3.7834	3.7834	2.8304	5.6517	2.8304		4.8919	4.8919	2.7475	4.4453	2.7475	1.9942	4.0235	4.0235	3.0723	5.8145	3.0723	0.9617	5.0293	5.0293
O11	2.4509	2.4509	4.2817	3.7834	1.4101	3.7834	2.8304	2.8304	5.6517	4.8919		4.8919	2.7475	2.7475	4.4453	4.0235	1.9942	4.0235	3.0723	3.0723	5.8145	5.0293	0.9617	5.0293
O12	4.2817	2.4509	2.4509	3.7834	3.7834	1.4101	5.6517	2.8304	2.8304	4.8919	4.8919		4.4453	2.7475	2.7475	4.0235	4.0235	1.9942	5.8145	3.0723	3.0723	5.0293	5.0293	0.9617
H13	1.1013	2.7391	2.7391	2.1480	2.1480	3.3021	1.9942	4.0235	4.0235	2.7475	2.7475	4.4453		2.4964	2.4964	3.0498	3.0498	3.9412	2.7937	4.4989	4.4989	2.5077	2.5077	4.3271
H14	2.7391	1.1013	2.7391	3.3021	2.1480	2.1480	4.0235	1.9942	4.0235	4.4453	2.7475	2.7475	2.4964		2.4964	3.9412	3.0498	3.0498	4.4989	2.7937	4.4989	4.3271	2.5077	2.5077
H15	2.7391	2.7391	1.1013	2.1480	3.3021	2.1480	4.0235	4.0235	1.9942	2.7475	4.4453	2.7475	2.4964	2.4964		3.0498	3.9412	3.0498	4.4989	4.4989	2.7937	2.5077	4.3271	2.5077
H16	2.1480	3.3021	2.1480	1.1013	2.7391	2.7391	2.7475	4.4453	2.7475	1.9942	4.0235	4.0235	3.0498	3.9412	3.0498		2.4964	2.4964	2.5077	4.3271	2.5077	2.7937	4.4989	4.4989
H17	2.1480	2.1480	3.3021	2.7391	1.1013	2.7391	2.7475	2.7475	4.4453	4.0235	1.9942	4.0235	3.0498	3.0498	3.9412	2.4964		2.4964	2.5077	2.5077	4.3271	4.4989	2.7937	4.4989
H18	3.3021	2.1480	2.1480	2.7391	2.7391	1.1013	4.4453	2.7475	2.7475	4.0235	4.0235	1.9942	3.9412	3.0498	3.0498	2.4964	2.4964		4.3271	2.5077	2.5077	4.4989	4.4989	2.7937
H19	1.9234	4.0313	4.0313	2.6194	2.6194	4.4060	0.9617	5.0293	5.0293	3.0723	3.0723	5.8145	2.7937	4.4989	4.4989	2.5077	2.5077	4.3271		4.9815	4.9815	3.5649	3.5649	6.1257
H20	4.0313	1.9234	4.0313	4.4060	2.6194	2.6194	5.0293	0.9617	5.0293	5.8145	3.0723	3.0723	4.4989	2.7937	4.4989	4.3271	2.5077	2.5077	4.9815		4.9815	6.1257	3.5649	3.5649
H21	4.0313	4.0313	1.9234	2.6194	4.4060	2.6194	5.0293	5.0293	0.9617	3.0723	5.8145	3.0723	4.4989	4.4989	2.7937	2.5077	4.3271	2.5077	4.9815	4.9815		3.5649	6.1257	3.5649
H22	2.6194	4.4060	2.6194	1.9234	4.0313	4.0313	3.0723	5.8145	3.0723	0.9617	5.0293	5.0293	2.5077	4.3271	2.5077	2.7937	4.4989	4.4989	3.5649	6.1257	3.5649		4.9815	4.9815
H23	2.6194	2.6194	4.4060	4.0313	1.9234	4.0313	3.0723	3.0723	5.8145	5.0293	0.9617	5.0293	2.5077	2.5077	4.3271	4.4989	2.7937	4.4989	3.5649	3.5649	6.1257	4.9815		4.9815
H24	4.4060	2.6194	2.6194	4.0313	4.0313	1.9234	5.8145	3.0723	3.0723	5.0293	5.0293	0.9617	4.3271	2.5077	2.5077	4.4989	4.4989	2.7937	6.1257	3.5649	3.5649	4.9815	4.9815

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.475	C1	C4	O10	112.669
C1	C4	H16	108.097	C1	C5	C2	110.475
C1	C5	O11	112.669	C1	C5	H17	108.097
C1	O7	H19	106.848	C2	C5	O11	112.669
C2	C5	H17	108.097	C2	C6	C3	110.475
C2	C6	O12	112.669	C2	C6	H18	108.097
C2	O8	H20	106.848	C3	C4	O10	112.669
C3	C4	H16	108.097	C3	C6	O12	112.669
C3	C6	H18	108.097	C3	O9	H21	106.848
C4	C1	C5	110.475	C4	C1	O7	112.669
C4	C1	H13	108.097	C4	C3	C6	110.475
C4	C3	O9	112.669	C4	C3	H15	108.097
C4	O10	H22	106.848	C5	C1	O7	112.669
C5	C1	H13	108.097	C5	C2	C6	110.475
C5	C2	O8	112.669	C5	C2	H14	108.097
C5	O11	H23	106.848	C6	C2	O8	112.669
C6	C2	H14	108.097	C6	C3	O9	112.669
C6	C3	H15	108.097	C6	O12	H24	106.848
O7	C1	H13	104.462	O8	C2	H14	104.462
O9	C3	H15	104.462	O10	C4	H16	104.462
O11	C5	H17	104.462	O12	C6	H18	104.462

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)