CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-685.263774
Energy at 298.15K
HF Energy	-683.338215
Nuclear repulsion energy	828.175772

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 MP2/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3869	3623	0.00
2	A_1g	3078	2882	0.00
3	A_1g	1465	1372	0.00
4	A_1g	1365	1278	0.00
5	A_1g	1218	1140	0.00
6	A_1g	1033	967	0.00
7	A_1g	454	425	0.00
8	A_1g	126	118	0.00
9	A_1u	1373	1286	0.00
10	A_1u	1076	1007	0.00
11	A_1u	328	307	0.00
12	A_1u	38i	36i	0.00
13	A_2g	1200	1124	0.00
14	A_2g	652	611	0.00
15	A_2g	76	71	0.00
16	A_2u	3867	3621	98.22
17	A_2u	3106	2909	158.75
18	A_2u	1466	1373	29.17
19	A_2u	1307	1224	0.79
20	A_2u	1146	1074	30.90
21	A_2u	586	548	0.26
22	A_2u	234	220	26.38
23	E_g	3867	3621	0.00
23	E_g	3867	3621	0.00
24	E_g	3084	2888	0.00
24	E_g	3084	2888	0.00
25	E_g	1447	1355	0.00
25	E_g	1447	1355	0.00
26	E_g	1424	1333	0.00
26	E_g	1424	1333	0.00
27	E_g	1232	1154	0.00
27	E_g	1232	1154	0.00
28	E_g	1174	1100	0.00
28	E_g	1174	1100	0.00
29	E_g	1040	974	0.00
29	E_g	1040	974	0.00
30	E_g	420	393	0.00
30	E_g	420	393	0.00
31	E_g	385	360	0.00
31	E_g	385	360	0.00
32	E_g	298	279	0.00
32	E_g	298	279	0.00
33	E_g	74	70	0.00
33	E_g	74	70	0.00
34	E_u	3867	3622	28.36
34	E_u	3867	3622	28.36
35	E_u	3072	2877	1.21
35	E_u	3072	2877	1.21
36	E_u	1448	1356	108.36
36	E_u	1448	1356	108.36
37	E_u	1393	1305	60.71
37	E_u	1393	1305	60.71
38	E_u	1216	1139	135.97
38	E_u	1216	1139	135.97
39	E_u	1184	1109	30.83
39	E_u	1184	1109	30.83
40	E_u	1010	946	266.43
40	E_u	1010	946	266.43
41	E_u	645	604	5.92
41	E_u	645	604	5.92
42	E_u	317	297	87.72
42	E_u	317	297	87.72
43	E_u	170	160	289.58
43	E_u	170	160	289.58
44	E_u	75	71	14.71
44	E_u	75	71	14.71

Unscaled Zero Point Vibrational Energy (zpe) 43334.9 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 40583.1 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 MP2/6-31G**

A	B	C
0.03278	0.03278	0.01714

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

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

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.259	0.727	0.245
C2	0.000	-1.454	0.245
C3	1.259	0.727	0.245
C4	0.000	1.454	-0.245
C5	-1.259	-0.727	-0.245
C6	1.259	-0.727	-0.245
O7	-2.450	1.415	-0.082
O8	0.000	-2.829	-0.082
O9	2.450	1.415	-0.082
O10	0.000	2.829	0.082
O11	-2.450	-1.415	0.082
O12	2.450	-1.415	0.082
H13	-1.244	0.718	1.343
H14	0.000	-1.436	1.343
H15	1.244	0.718	1.343
H16	0.000	1.436	-1.343
H17	-1.244	-0.718	-1.343
H18	1.244	-0.718	-1.343
H19	-2.513	1.451	-1.045
H20	0.000	-2.902	-1.045
H21	2.513	1.451	-1.045
H22	0.000	2.902	1.045
H23	-2.513	-1.451	1.045
H24	2.513	-1.451	1.045

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		2.5180	2.5180	1.5339	1.5339	2.9484	1.4136	3.7864	3.7864	2.4558	2.4558	4.2859	1.0985	2.7329	2.7329	2.1468	2.1468	3.2971	1.9395	4.0519	4.0519	2.6376	2.6376	4.4287
C2	2.5180		2.5180	2.9484	1.5339	1.5339	3.7864	1.4136	3.7864	4.2859	2.4558	2.4558	2.7329	1.0985	2.7329	3.2971	2.1468	2.1468	4.0519	1.9395	4.0519	4.4287	2.6376	2.6376
C3	2.5180	2.5180		1.5339	2.9484	1.5339	3.7864	3.7864	1.4136	2.4558	4.2859	2.4558	2.7329	2.7329	1.0985	2.1468	3.2971	2.1468	4.0519	4.0519	1.9395	2.6376	4.4287	2.6376
C4	1.5339	2.9484	1.5339		2.5180	2.5180	2.4558	4.2859	2.4558	1.4136	3.7864	3.7864	2.1468	3.2971	2.1468	1.0985	2.7329	2.7329	2.6376	4.4287	2.6376	1.9395	4.0519	4.0519
C5	1.5339	1.5339	2.9484	2.5180		2.5180	2.4558	2.4558	4.2859	3.7864	1.4136	3.7864	2.1468	2.1468	3.2971	2.7329	1.0985	2.7329	2.6376	2.6376	4.4287	4.0519	1.9395	4.0519
C6	2.9484	1.5339	1.5339	2.5180	2.5180		4.2859	2.4558	2.4558	3.7864	3.7864	1.4136	3.2971	2.1468	2.1468	2.7329	2.7329	1.0985	4.4287	2.6376	2.6376	4.0519	4.0519	1.9395
O7	1.4136	3.7864	3.7864	2.4558	2.4558	4.2859		4.9001	4.9001	2.8338	2.8338	5.6606	1.9930	4.0198	4.0198	2.7556	2.7556	4.4475	0.9662	5.0560	5.0560	3.0800	3.0800	5.8409
O8	3.7864	1.4136	3.7864	4.2859	2.4558	2.4558	4.9001		4.9001	5.6606	2.8338	2.8338	4.0198	1.9930	4.0198	4.4475	2.7556	2.7556	5.0560	0.9662	5.0560	5.8409	3.0800	3.0800
O9	3.7864	3.7864	1.4136	2.4558	4.2859	2.4558	4.9001	4.9001		2.8338	5.6606	2.8338	4.0198	4.0198	1.9930	2.7556	4.4475	2.7556	5.0560	5.0560	0.9662	3.0800	5.8409	3.0800
O10	2.4558	4.2859	2.4558	1.4136	3.7864	3.7864	2.8338	5.6606	2.8338		4.9001	4.9001	2.7556	4.4475	2.7556	1.9930	4.0198	4.0198	3.0800	5.8409	3.0800	0.9662	5.0560	5.0560
O11	2.4558	2.4558	4.2859	3.7864	1.4136	3.7864	2.8338	2.8338	5.6606	4.9001		4.9001	2.7556	2.7556	4.4475	4.0198	1.9930	4.0198	3.0800	3.0800	5.8409	5.0560	0.9662	5.0560
O12	4.2859	2.4558	2.4558	3.7864	3.7864	1.4136	5.6606	2.8338	2.8338	4.9001	4.9001		4.4475	2.7556	2.7556	4.0198	4.0198	1.9930	5.8409	3.0800	3.0800	5.0560	5.0560	0.9662
H13	1.0985	2.7329	2.7329	2.1468	2.1468	3.2971	1.9930	4.0198	4.0198	2.7556	2.7556	4.4475		2.4870	2.4870	3.0458	3.0458	3.9322	2.8026	4.5117	4.5117	2.5307	2.5308	4.3480
H14	2.7329	1.0985	2.7329	3.2971	2.1468	2.1468	4.0198	1.9930	4.0198	4.4475	2.7556	2.7556	2.4870		2.4870	3.9322	3.0458	3.0458	4.5117	2.8026	4.5117	4.3480	2.5308	2.5308
H15	2.7329	2.7329	1.0985	2.1468	3.2971	2.1468	4.0198	4.0198	1.9930	2.7556	4.4475	2.7556	2.4870	2.4870		3.0458	3.9322	3.0458	4.5117	4.5117	2.8026	2.5307	4.3480	2.5308
H16	2.1468	3.2971	2.1468	1.0985	2.7329	2.7329	2.7556	4.4475	2.7556	1.9930	4.0198	4.0198	3.0458	3.9322	3.0458		2.4870	2.4870	2.5308	4.3480	2.5308	2.8026	4.5117	4.5117
H17	2.1468	2.1468	3.2971	2.7329	1.0985	2.7329	2.7556	2.7556	4.4475	4.0198	1.9930	4.0198	3.0458	3.0458	3.9322	2.4870		2.4870	2.5308	2.5307	4.3480	4.5117	2.8026	4.5117
H18	3.2971	2.1468	2.1468	2.7329	2.7329	1.0985	4.4475	2.7556	2.7556	4.0198	4.0198	1.9930	3.9322	3.0458	3.0458	2.4870	2.4870		4.3480	2.5307	2.5308	4.5117	4.5117	2.8026
H19	1.9395	4.0519	4.0519	2.6376	2.6376	4.4287	0.9662	5.0560	5.0560	3.0800	3.0800	5.8409	2.8026	4.5117	4.5117	2.5308	2.5308	4.3480		5.0263	5.0263	3.5768	3.5768	6.1690
H20	4.0519	1.9395	4.0519	4.4287	2.6376	2.6376	5.0560	0.9662	5.0560	5.8409	3.0800	3.0800	4.5117	2.8026	4.5117	4.3480	2.5307	2.5307	5.0263		5.0263	6.1690	3.5768	3.5768
H21	4.0519	4.0519	1.9395	2.6376	4.4287	2.6376	5.0560	5.0560	0.9662	3.0800	5.8409	3.0800	4.5117	4.5117	2.8026	2.5308	4.3480	2.5308	5.0263	5.0263		3.5768	6.1690	3.5768
H22	2.6376	4.4287	2.6376	1.9395	4.0519	4.0519	3.0800	5.8409	3.0800	0.9662	5.0560	5.0560	2.5307	4.3480	2.5307	2.8026	4.5117	4.5117	3.5768	6.1690	3.5768		5.0263	5.0263
H23	2.6376	2.6376	4.4287	4.0519	1.9395	4.0519	3.0800	3.0800	5.8409	5.0560	0.9662	5.0560	2.5308	2.5308	4.3480	4.5117	2.8026	4.5117	3.5768	3.5768	6.1690	5.0263		5.0263
H24	4.4287	2.6376	2.6376	4.0519	4.0519	1.9395	5.8409	3.0800	3.0800	5.0560	5.0560	0.9662	4.3480	2.5308	2.5308	4.5117	4.5117	2.8026	6.1690	3.5768	3.5768	5.0263	5.0263

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.321	C1	C4	O10	112.785
C1	C4	H16	108.139	C1	C5	C2	110.321
C1	C5	O11	112.785	C1	C5	H17	108.139
C1	O7	H19	107.689	C2	C5	O11	112.785
C2	C5	H17	108.139	C2	C6	C3	110.321
C2	C6	O12	112.785	C2	C6	H18	108.139
C2	O8	H20	107.689	C3	C4	O10	112.785
C3	C4	H16	108.139	C3	C6	O12	112.785
C3	C6	H18	108.139	C3	O9	H21	107.689
C4	C1	C5	110.321	C4	C1	O7	112.785
C4	C1	H13	108.139	C4	C3	C6	110.321
C4	C3	O9	112.785	C4	C3	H15	108.139
C4	O10	H22	107.689	C5	C1	O7	112.785
C5	C1	H13	108.139	C5	C2	C6	110.321
C5	C2	O8	112.785	C5	C2	H14	108.139
C5	O11	H23	107.689	C6	C2	O8	112.785
C6	C2	H14	108.139	C6	C3	O9	112.785
C6	C3	H15	108.139	C6	O12	H24	107.689
O7	C1	H13	104.297	O8	C2	H14	104.297
O9	C3	H15	104.297	O10	C4	H16	104.297
O11	C5	H17	104.297	O12	C6	H18	104.297

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

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

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: MP2/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)