CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-685.373911
Energy at 298.15K
HF Energy	-683.363852
Nuclear repulsion energy	827.784174

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=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3853	3619	0.00
2	A_1g	3079	2892	0.00
3	A_1g	1443	1355	0.00
4	A_1g	1336	1255	0.00
5	A_1g	1205	1132	0.00
6	A_1g	1024	961	0.00
7	A_1g	452	425	0.00
8	A_1g	123	115	0.00
9	A_1u	1367	1284	0.00
10	A_1u	1070	1005	0.00
11	A_1u	318	299	0.00
12	A_1u	134i	126i	0.00
13	A_2g	1203	1130	0.00
14	A_2g	648	609	0.00
15	A_2g	149i	140i	0.00
16	A_2u	3852	3618	125.44
17	A_2u	3110	2921	132.84
18	A_2u	1449	1361	18.42
19	A_2u	1273	1196	0.72
20	A_2u	1134	1065	28.08
21	A_2u	581	546	0.18
22	A_2u	235	221	30.40
23	E_g	3852	3618	0.00
23	E_g	3852	3618	0.00
24	E_g	3088	2900	0.00
24	E_g	3088	2900	0.00
25	E_g	1432	1345	0.00
25	E_g	1432	1345	0.00
26	E_g	1412	1326	0.00
26	E_g	1412	1326	0.00
27	E_g	1206	1133	0.00
27	E_g	1206	1133	0.00
28	E_g	1167	1096	0.00
28	E_g	1167	1096	0.00
29	E_g	1031	968	0.00
29	E_g	1031	968	0.00
30	E_g	416	391	0.00
30	E_g	416	391	0.00
31	E_g	384	360	0.00
31	E_g	384	360	0.00
32	E_g	287	270	0.00
32	E_g	287	270	0.00
33	E_g	83i	78i	0.00
33	E_g	83i	78i	0.00
34	E_u	3852	3618	37.45
34	E_u	3852	3618	37.45
35	E_u	3075	2888	3.40
35	E_u	3075	2888	3.40
36	E_u	1433	1346	77.78
36	E_u	1433	1346	77.78
37	E_u	1377	1293	40.99
37	E_u	1377	1293	40.99
38	E_u	1208	1135	156.94
38	E_u	1208	1135	156.94
39	E_u	1168	1097	18.43
39	E_u	1168	1097	18.43
40	E_u	1001	940	268.52
40	E_u	1001	940	268.52
41	E_u	641	602	3.69
41	E_u	641	602	3.69
42	E_u	312	293	51.73
42	E_u	312	293	51.73
43	E_u	103	97	245.24
43	E_u	103	97	245.24
44	E_u	62	58	119.02
44	E_u	62	58	119.02

Unscaled Zero Point Vibrational Energy (zpe) 42658.0 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 40064.4 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=FULL/6-31+G**

A	B	C
0.03277	0.03277	0.01713

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.257	0.726	0.247
C2	0.000	-1.452	0.247
C3	1.257	0.726	0.247
C4	0.000	1.452	-0.247
C5	-1.257	-0.726	-0.247
C6	1.257	-0.726	-0.247
O7	-2.450	1.414	-0.080
O8	0.000	-2.829	-0.080
O9	2.450	1.414	-0.080
O10	0.000	2.829	0.080
O11	-2.450	-1.414	0.080
O12	2.450	-1.414	0.080
H13	-1.250	0.721	1.344
H14	0.000	-1.443	1.344
H15	1.250	0.721	1.344
H16	0.000	1.443	-1.344
H17	-1.250	-0.721	-1.344
H18	1.250	-0.721	-1.344
H19	-2.535	1.463	-1.043
H20	0.000	-2.927	-1.043
H21	2.535	1.463	-1.043
H22	0.000	2.927	1.043
H23	-2.535	-1.463	1.043
H24	2.535	-1.463	1.043

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		2.5145	2.5145	1.5332	1.5332	2.9451	1.4152	3.7844	3.7844	2.4556	2.4556	4.2836	1.0973	2.7364	2.7364	2.1504	2.1504	3.3027	1.9590	4.0723	4.0723	2.6566	2.6566	4.4501
C2	2.5145		2.5145	2.9451	1.5332	1.5332	3.7844	1.4152	3.7844	4.2836	2.4556	2.4556	2.7364	1.0973	2.7364	3.3027	2.1504	2.1504	4.0723	1.9590	4.0723	4.4501	2.6566	2.6566
C3	2.5145	2.5145		1.5332	2.9451	1.5332	3.7844	3.7844	1.4152	2.4556	4.2836	2.4556	2.7364	2.7364	1.0973	2.1504	3.3027	2.1504	4.0723	4.0723	1.9590	2.6566	4.4501	2.6566
C4	1.5332	2.9451	1.5332		2.5145	2.5145	2.4556	4.2836	2.4556	1.4152	3.7844	3.7844	2.1504	3.3027	2.1504	1.0973	2.7364	2.7364	2.6566	4.4501	2.6566	1.9590	4.0723	4.0723
C5	1.5332	1.5332	2.9451	2.5145		2.5145	2.4556	2.4556	4.2836	3.7844	1.4152	3.7844	2.1504	2.1504	3.3027	2.7364	1.0973	2.7364	2.6566	2.6566	4.4501	4.0723	1.9590	4.0723
C6	2.9451	1.5332	1.5332	2.5145	2.5145		4.2836	2.4556	2.4556	3.7844	3.7844	1.4152	3.3027	2.1504	2.1504	2.7364	2.7364	1.0973	4.4501	2.6566	2.6566	4.0723	4.0723	1.9590
O7	1.4152	3.7844	3.7844	2.4556	2.4556	4.2836		4.8993	4.8993	2.8332	2.8332	5.6595	1.9872	4.0240	4.0240	2.7564	2.7564	4.4544	0.9672	5.0764	5.0764	3.0902	3.0902	5.8638
O8	3.7844	1.4152	3.7844	4.2836	2.4556	2.4556	4.8993		4.8993	5.6595	2.8332	2.8332	4.0240	1.9872	4.0240	4.4544	2.7564	2.7564	5.0764	0.9672	5.0764	5.8638	3.0902	3.0902
O9	3.7844	3.7844	1.4152	2.4556	4.2836	2.4556	4.8993	4.8993		2.8332	5.6595	2.8332	4.0240	4.0240	1.9872	2.7564	4.4544	2.7564	5.0764	5.0764	0.9672	3.0902	5.8638	3.0902
O10	2.4556	4.2836	2.4556	1.4152	3.7844	3.7844	2.8332	5.6595	2.8332		4.8993	4.8993	2.7564	4.4544	2.7564	1.9872	4.0240	4.0240	3.0902	5.8638	3.0902	0.9672	5.0764	5.0764
O11	2.4556	2.4556	4.2836	3.7844	1.4152	3.7844	2.8332	2.8332	5.6595	4.8993		4.8993	2.7564	2.7564	4.4544	4.0240	1.9872	4.0240	3.0902	3.0902	5.8638	5.0764	0.9672	5.0764
O12	4.2836	2.4556	2.4556	3.7844	3.7844	1.4152	5.6595	2.8332	2.8332	4.8993	4.8993		4.4544	2.7564	2.7564	4.0240	4.0240	1.9872	5.8638	3.0902	3.0902	5.0764	5.0764	0.9672
H13	1.0973	2.7364	2.7364	2.1504	2.1504	3.3027	1.9872	4.0240	4.0240	2.7564	2.7564	4.4544		2.4990	2.4990	3.0505	3.0505	3.9435	2.8102	4.5349	4.5349	2.5524	2.5524	4.3798
H14	2.7364	1.0973	2.7364	3.3027	2.1504	2.1504	4.0240	1.9872	4.0240	4.4544	2.7564	2.7564	2.4990		2.4990	3.9435	3.0505	3.0505	4.5349	2.8102	4.5349	4.3798	2.5524	2.5524
H15	2.7364	2.7364	1.0973	2.1504	3.3027	2.1504	4.0240	4.0240	1.9872	2.7564	4.4544	2.7564	2.4990	2.4990		3.0505	3.9435	3.0505	4.5349	4.5349	2.8102	2.5524	4.3798	2.5524
H16	2.1504	3.3027	2.1504	1.0973	2.7364	2.7364	2.7564	4.4544	2.7564	1.9872	4.0240	4.0240	3.0505	3.9435	3.0505		2.4990	2.4990	2.5524	4.3798	2.5524	2.8102	4.5349	4.5349
H17	2.1504	2.1504	3.3027	2.7364	1.0973	2.7364	2.7564	2.7564	4.4544	4.0240	1.9872	4.0240	3.0505	3.0505	3.9435	2.4990		2.4990	2.5524	2.5524	4.3798	4.5349	2.8102	4.5349
H18	3.3027	2.1504	2.1504	2.7364	2.7364	1.0973	4.4544	2.7564	2.7564	4.0240	4.0240	1.9872	3.9435	3.0505	3.0505	2.4990	2.4990		4.3798	2.5524	2.5524	4.5349	4.5349	2.8102
H19	1.9590	4.0723	4.0723	2.6566	2.6566	4.4501	0.9672	5.0764	5.0764	3.0902	3.0902	5.8638	2.8102	4.5349	4.5349	2.5524	2.5524	4.3798		5.0690	5.0690	3.5936	3.5936	6.2136
H20	4.0723	1.9590	4.0723	4.4501	2.6566	2.6566	5.0764	0.9672	5.0764	5.8638	3.0902	3.0902	4.5349	2.8102	4.5349	4.3798	2.5524	2.5524	5.0690		5.0690	6.2136	3.5936	3.5936
H21	4.0723	4.0723	1.9590	2.6566	4.4501	2.6566	5.0764	5.0764	0.9672	3.0902	5.8638	3.0902	4.5349	4.5349	2.8102	2.5524	4.3798	2.5524	5.0690	5.0690		3.5936	6.2136	3.5936
H22	2.6566	4.4501	2.6566	1.9590	4.0723	4.0723	3.0902	5.8638	3.0902	0.9672	5.0764	5.0764	2.5524	4.3798	2.5524	2.8102	4.5349	4.5349	3.5936	6.2136	3.5936		5.0690	5.0690
H23	2.6566	2.6566	4.4501	4.0723	1.9590	4.0723	3.0902	3.0902	5.8638	5.0764	0.9672	5.0764	2.5524	2.5524	4.3798	4.5349	2.8102	4.5349	3.5936	3.5936	6.2136	5.0690		5.0690
H24	4.4501	2.6566	2.6566	4.0723	4.0723	1.9590	5.8638	3.0902	3.0902	5.0764	5.0764	0.9672	4.3798	2.5524	2.5524	4.5349	4.5349	2.8102	6.2136	3.5936	3.5936	5.0690	5.0690

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.168	C1	C4	O10	112.723
C1	C4	H16	108.532	C1	C5	C2	110.168
C1	C5	O11	112.723	C1	C5	H17	108.532
C1	O7	H19	109.176	C2	C5	O11	112.723
C2	C5	H17	108.532	C2	C6	C3	110.168
C2	C6	O12	112.723	C2	C6	H18	108.532
C2	O8	H20	109.176	C3	C4	O10	112.723
C3	C4	H16	108.532	C3	C6	O12	112.723
C3	C6	H18	108.532	C3	O9	H21	109.176
C4	C1	C5	110.168	C4	C1	O7	112.723
C4	C1	H13	108.532	C4	C3	C6	110.168
C4	C3	O9	112.723	C4	C3	H15	108.532
C4	O10	H22	109.176	C5	C1	O7	112.723
C5	C1	H13	108.532	C5	C2	C6	110.168
C5	C2	O8	112.723	C5	C2	H14	108.532
C5	O11	H23	109.176	C6	C2	O8	112.723
C6	C2	H14	108.532	C6	C3	O9	112.723
C6	C3	H15	108.532	C6	O12	H24	109.176
O7	C1	H13	103.826	O8	C2	H14	103.826
O9	C3	H15	103.826	O10	C4	H16	103.826
O11	C5	H17	103.826	O12	C6	H18	103.826

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)