CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-685.322996
Energy at 298.15K
HF Energy	-683.363278
Nuclear repulsion energy	826.791111

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 MP2/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3851	3623	0.00
2	A_1g	3076	2894	0.00
3	A_1g	1441	1355	0.00
4	A_1g	1336	1256	0.00
5	A_1g	1202	1131	0.00
6	A_1g	1023	962	0.00
7	A_1g	451	425	0.00
8	A_1g	123	116	0.00
9	A_1u	1365	1284	0.00
10	A_1u	1069	1005	0.00
11	A_1u	317	298	0.00
12	A_1u	134i	126i	0.00
13	A_2g	1201	1130	0.00
14	A_2g	646	608	0.00
15	A_2g	149i	140i	0.00
16	A_2u	3850	3621	124.45
17	A_2u	3107	2923	133.75
18	A_2u	1447	1361	18.78
19	A_2u	1271	1196	0.77
20	A_2u	1133	1065	28.58
21	A_2u	580	545	0.17
22	A_2u	235	221	30.61
23	E_g	3850	3621	0.00
23	E_g	3850	3621	0.00
24	E_g	3086	2903	0.00
24	E_g	3086	2903	0.00
25	E_g	1430	1345	0.00
25	E_g	1430	1345	0.00
26	E_g	1411	1327	0.00
26	E_g	1411	1327	0.00
27	E_g	1205	1134	0.00
27	E_g	1205	1134	0.00
28	E_g	1166	1096	0.00
28	E_g	1166	1096	0.00
29	E_g	1029	968	0.00
29	E_g	1029	968	0.00
30	E_g	416	391	0.00
30	E_g	416	391	0.00
31	E_g	383	361	0.00
31	E_g	383	361	0.00
32	E_g	286	269	0.00
32	E_g	286	269	0.00
33	E_g	82i	77i	0.00
33	E_g	82i	77i	0.00
34	E_u	3850	3621	37.22
34	E_u	3850	3621	37.22
35	E_u	3073	2890	3.27
35	E_u	3073	2890	3.27
36	E_u	1431	1346	79.34
36	E_u	1431	1346	79.34
37	E_u	1376	1294	40.75
37	E_u	1376	1294	40.75
38	E_u	1207	1135	153.42
38	E_u	1207	1135	153.42
39	E_u	1166	1096	20.41
39	E_u	1166	1096	20.41
40	E_u	1000	940	267.61
40	E_u	1000	940	267.61
41	E_u	640	602	3.76
41	E_u	640	602	3.76
42	E_u	311	293	51.34
42	E_u	311	293	51.34
43	E_u	103	97	244.53
43	E_u	103	97	244.53
44	E_u	63	59	118.95
44	E_u	63	59	118.95

Unscaled Zero Point Vibrational Energy (zpe) 42618.5 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 40087.0 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 MP2/6-31+G**

A	B	C
0.03268	0.03268	0.01709

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

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

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.259	0.727	0.246
C2	0.000	-1.454	0.246
C3	1.259	0.727	0.246
C4	0.000	1.454	-0.246
C5	-1.259	-0.727	-0.246
C6	1.259	-0.727	-0.246
O7	-2.453	1.416	-0.084
O8	0.000	-2.832	-0.084
O9	2.453	1.416	-0.084
O10	0.000	2.832	0.084
O11	-2.453	-1.416	0.084
O12	2.453	-1.416	0.084
H13	-1.254	0.724	1.344
H14	0.000	-1.448	1.344
H15	1.254	0.724	1.344
H16	0.000	1.448	-1.344
H17	-1.254	-0.724	-1.344
H18	1.254	-0.724	-1.344
H19	-2.535	1.464	-1.047
H20	0.000	-2.927	-1.047
H21	2.535	1.464	-1.047
H22	0.000	2.927	1.047
H23	-2.535	-1.464	1.047
H24	2.535	-1.464	1.047

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		2.5187	2.5187	1.5352	1.5352	2.9496	1.4167	3.7896	3.7896	2.4582	2.4582	4.2891	1.0984	2.7427	2.7427	2.1529	2.1529	3.3093	1.9601	4.0757	4.0757	2.6586	2.6586	4.4540
C2	2.5187		2.5187	2.9496	1.5352	1.5352	3.7896	1.4167	3.7896	4.2891	2.4582	2.4582	2.7427	1.0984	2.7427	3.3093	2.1529	2.1529	4.0757	1.9601	4.0757	4.4540	2.6586	2.6586
C3	2.5187	2.5187		1.5352	2.9496	1.5352	3.7896	3.7896	1.4167	2.4582	4.2891	2.4582	2.7427	2.7427	1.0984	2.1529	3.3093	2.1529	4.0757	4.0757	1.9601	2.6586	4.4540	2.6586
C4	1.5352	2.9496	1.5352		2.5187	2.5187	2.4582	4.2891	2.4582	1.4167	3.7896	3.7896	2.1529	3.3093	2.1529	1.0984	2.7427	2.7427	2.6586	4.4540	2.6586	1.9601	4.0757	4.0757
C5	1.5352	1.5352	2.9496	2.5187		2.5187	2.4582	2.4582	4.2891	3.7896	1.4167	3.7896	2.1529	2.1529	3.3093	2.7427	1.0984	2.7427	2.6586	2.6586	4.4540	4.0757	1.9601	4.0757
C6	2.9496	1.5352	1.5352	2.5187	2.5187		4.2891	2.4582	2.4582	3.7896	3.7896	1.4167	3.3093	2.1529	2.1529	2.7427	2.7427	1.0984	4.4540	2.6586	2.6586	4.0757	4.0757	1.9601
O7	1.4167	3.7896	3.7896	2.4582	2.4582	4.2891		4.9050	4.9050	2.8369	2.8369	5.6663	1.9888	4.0319	4.0319	2.7577	2.7577	4.4616	0.9678	5.0799	5.0799	3.0947	3.0947	5.8691
O8	3.7896	1.4167	3.7896	4.2891	2.4582	2.4582	4.9050		4.9050	5.6663	2.8369	2.8369	4.0319	1.9888	4.0319	4.4616	2.7577	2.7577	5.0799	0.9678	5.0799	5.8691	3.0947	3.0947
O9	3.7896	3.7896	1.4167	2.4582	4.2891	2.4582	4.9050	4.9050		2.8369	5.6663	2.8369	4.0319	4.0319	1.9888	2.7577	4.4616	2.7577	5.0799	5.0799	0.9678	3.0947	5.8691	3.0947
O10	2.4582	4.2891	2.4582	1.4167	3.7896	3.7896	2.8369	5.6663	2.8369		4.9050	4.9050	2.7577	4.4616	2.7577	1.9888	4.0319	4.0319	3.0947	5.8691	3.0947	0.9678	5.0799	5.0799
O11	2.4582	2.4582	4.2891	3.7896	1.4167	3.7896	2.8369	2.8369	5.6663	4.9050		4.9050	2.7577	2.7577	4.4616	4.0319	1.9888	4.0319	3.0947	3.0947	5.8691	5.0799	0.9678	5.0799
O12	4.2891	2.4582	2.4582	3.7896	3.7896	1.4167	5.6663	2.8369	2.8369	4.9050	4.9050		4.4616	2.7577	2.7577	4.0319	4.0319	1.9888	5.8691	3.0947	3.0947	5.0799	5.0799	0.9678
H13	1.0984	2.7427	2.7427	2.1529	2.1529	3.3093	1.9888	4.0319	4.0319	2.7577	2.7577	4.4616		2.5078	2.5078	3.0539	3.0539	3.9516	2.8119	4.5411	4.5411	2.5525	2.5525	4.3852
H14	2.7427	1.0984	2.7427	3.3093	2.1529	2.1529	4.0319	1.9888	4.0319	4.4616	2.7577	2.7577	2.5078		2.5078	3.9516	3.0539	3.0539	4.5411	2.8119	4.5411	4.3852	2.5525	2.5525
H15	2.7427	2.7427	1.0984	2.1529	3.3093	2.1529	4.0319	4.0319	1.9888	2.7577	4.4616	2.7577	2.5078	2.5078		3.0539	3.9516	3.0539	4.5411	4.5411	2.8119	2.5525	4.3852	2.5525
H16	2.1529	3.3093	2.1529	1.0984	2.7427	2.7427	2.7577	4.4616	2.7577	1.9888	4.0319	4.0319	3.0539	3.9516	3.0539		2.5078	2.5078	2.5525	4.3852	2.5525	2.8119	4.5411	4.5411
H17	2.1529	2.1529	3.3093	2.7427	1.0984	2.7427	2.7577	2.7577	4.4616	4.0319	1.9888	4.0319	3.0539	3.0539	3.9516	2.5078		2.5078	2.5525	2.5525	4.3852	4.5411	2.8119	4.5411
H18	3.3093	2.1529	2.1529	2.7427	2.7427	1.0984	4.4616	2.7577	2.7577	4.0319	4.0319	1.9888	3.9516	3.0539	3.0539	2.5078	2.5078		4.3852	2.5525	2.5525	4.5411	4.5411	2.8119
H19	1.9601	4.0757	4.0757	2.6586	2.6586	4.4540	0.9678	5.0799	5.0799	3.0947	3.0947	5.8691	2.8119	4.5411	4.5411	2.5525	2.5525	4.3852		5.0701	5.0701	3.5990	3.5990	6.2176
H20	4.0757	1.9601	4.0757	4.4540	2.6586	2.6586	5.0799	0.9678	5.0799	5.8691	3.0947	3.0947	4.5411	2.8119	4.5411	4.3852	2.5525	2.5525	5.0701		5.0701	6.2176	3.5990	3.5990
H21	4.0757	4.0757	1.9601	2.6586	4.4540	2.6586	5.0799	5.0799	0.9678	3.0947	5.8691	3.0947	4.5411	4.5411	2.8119	2.5525	4.3852	2.5525	5.0701	5.0701		3.5990	6.2176	3.5990
H22	2.6586	4.4540	2.6586	1.9601	4.0757	4.0757	3.0947	5.8691	3.0947	0.9678	5.0799	5.0799	2.5525	4.3852	2.5525	2.8119	4.5411	4.5411	3.5990	6.2176	3.5990		5.0701	5.0701
H23	2.6586	2.6586	4.4540	4.0757	1.9601	4.0757	3.0947	3.0947	5.8691	5.0799	0.9678	5.0799	2.5525	2.5525	4.3852	4.5411	2.8119	4.5411	3.5990	3.5990	6.2176	5.0701		5.0701
H24	4.4540	2.6586	2.6586	4.0757	4.0757	1.9601	5.8691	3.0947	3.0947	5.0799	5.0799	0.9678	4.3852	2.5525	2.5525	4.5411	4.5411	2.8119	6.2176	3.5990	3.5990	5.0701	5.0701

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.233	C1	C4	O10	112.702
C1	C4	H16	108.534	C1	C5	C2	110.233
C1	C5	O11	112.702	C1	C5	H17	108.534
C1	O7	H19	109.117	C2	C5	O11	112.702
C2	C5	H17	108.534	C2	C6	C3	110.233
C2	C6	O12	112.702	C2	C6	H18	108.534
C2	O8	H20	109.117	C3	C4	O10	112.702
C3	C4	H16	108.534	C3	C6	O12	112.702
C3	C6	H18	108.534	C3	O9	H21	109.117
C4	C1	C5	110.233	C4	C1	O7	112.702
C4	C1	H13	108.534	C4	C3	C6	110.233
C4	C3	O9	112.702	C4	C3	H15	108.534
C4	O10	H22	109.117	C5	C1	O7	112.702
C5	C1	H13	108.534	C5	C2	C6	110.233
C5	C2	O8	112.702	C5	C2	H14	108.534
C5	O11	H23	109.117	C6	C2	O8	112.702
C6	C2	H14	108.534	C6	C3	O9	112.702
C6	C3	H15	108.534	C6	O12	H24	109.117
O7	C1	H13	103.793	O8	C2	H14	103.793
O9	C3	H15	103.793	O10	C4	H16	103.793
O11	C5	H17	103.793	O12	C6	H18	103.793

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

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

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)