CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-685.312297
Energy at 298.15K
HF Energy	-683.338775
Nuclear repulsion energy	829.218920

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3871	3617	0.00
2	A_1g	3080	2878	0.00
3	A_1g	1467	1371	0.00
4	A_1g	1365	1276	0.00
5	A_1g	1221	1141	0.00
6	A_1g	1034	966	0.00
7	A_1g	455	425	0.00
8	A_1g	126	118	0.00
9	A_1u	1375	1285	0.00
10	A_1u	1077	1007	0.00
11	A_1u	329	307	0.00
12	A_1u	44i	41i	0.00
13	A_2g	1202	1123	0.00
14	A_2g	654	611	0.00
15	A_2g	71	66	0.00
16	A_2u	3870	3616	99.18
17	A_2u	3109	2905	158.06
18	A_2u	1468	1372	28.88
19	A_2u	1309	1223	0.78
20	A_2u	1148	1073	30.76
21	A_2u	587	549	0.27
22	A_2u	234	219	26.28
23	E_g	3870	3616	0.00
23	E_g	3870	3616	0.00
24	E_g	3086	2884	0.00
24	E_g	3086	2884	0.00
25	E_g	1449	1354	0.00
25	E_g	1449	1354	0.00
26	E_g	1425	1332	0.00
26	E_g	1425	1332	0.00
27	E_g	1233	1152	0.00
27	E_g	1233	1152	0.00
28	E_g	1176	1099	0.00
28	E_g	1176	1099	0.00
29	E_g	1042	974	0.00
29	E_g	1042	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	299	280	0.00
32	E_g	299	280	0.00
33	E_g	71	66	0.00
33	E_g	71	66	0.00
34	E_u	3870	3616	28.43
34	E_u	3870	3616	28.43
35	E_u	3075	2873	1.30
35	E_u	3075	2873	1.30
36	E_u	1450	1354	106.00
36	E_u	1450	1354	106.00
37	E_u	1394	1302	61.56
37	E_u	1394	1302	61.56
38	E_u	1218	1138	139.78
38	E_u	1218	1138	139.78
39	E_u	1187	1109	28.73
39	E_u	1187	1109	28.73
40	E_u	1012	946	267.51
40	E_u	1012	946	267.51
41	E_u	645	603	5.77
41	E_u	645	603	5.77
42	E_u	318	297	86.81
42	E_u	318	297	86.81
43	E_u	169	158	291.07
43	E_u	169	158	291.07
44	E_u	75	70	15.16
44	E_u	75	70	15.16

Unscaled Zero Point Vibrational Energy (zpe) 43371.5 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 40526.3 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/6-31G**

A	B	C
0.03286	0.03286	0.01718

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

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

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.257	0.726	0.245
C2	0.000	-1.451	0.245
C3	1.257	0.726	0.245
C4	0.000	1.451	-0.245
C5	-1.257	-0.726	-0.245
C6	1.257	-0.726	-0.245
O7	-2.447	1.413	-0.080
O8	0.000	-2.826	-0.080
O9	2.447	1.413	-0.080
O10	0.000	2.826	0.080
O11	-2.447	-1.413	0.080
O12	2.447	-1.413	0.080
H13	-1.240	0.716	1.342
H14	0.000	-1.432	1.342
H15	1.240	0.716	1.342
H16	0.000	1.432	-1.342
H17	-1.240	-0.716	-1.342
H18	1.240	-0.716	-1.342
H19	-2.512	1.450	-1.043
H20	0.000	-2.900	-1.043
H21	2.512	1.450	-1.043
H22	0.000	2.900	1.043
H23	-2.512	-1.450	1.043
H24	2.512	-1.450	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		2.5140	2.5140	1.5319	1.5319	2.9439	1.4120	3.7811	3.7811	2.4528	2.4528	4.2801	1.0975	2.7274	2.7274	2.1442	2.1442	3.2912	1.9381	4.0477	4.0477	2.6351	2.6351	4.4240
C2	2.5140		2.5140	2.9439	1.5319	1.5319	3.7811	1.4120	3.7811	4.2801	2.4528	2.4528	2.7274	1.0975	2.7274	3.2912	2.1442	2.1442	4.0477	1.9381	4.0477	4.4240	2.6351	2.6351
C3	2.5140	2.5140		1.5319	2.9439	1.5319	3.7811	3.7811	1.4120	2.4528	4.2801	2.4528	2.7274	2.7274	1.0975	2.1442	3.2912	2.1442	4.0477	4.0477	1.9381	2.6351	4.4240	2.6351
C4	1.5319	2.9439	1.5319		2.5140	2.5140	2.4528	4.2801	2.4528	1.4120	3.7811	3.7811	2.1442	3.2912	2.1442	1.0975	2.7274	2.7274	2.6351	4.4240	2.6351	1.9381	4.0477	4.0477
C5	1.5319	1.5319	2.9439	2.5140		2.5140	2.4528	2.4528	4.2801	3.7811	1.4120	3.7811	2.1442	2.1442	3.2912	2.7274	1.0975	2.7274	2.6351	2.6351	4.4240	4.0477	1.9381	4.0477
C6	2.9439	1.5319	1.5319	2.5140	2.5140		4.2801	2.4528	2.4528	3.7811	3.7811	1.4120	3.2912	2.1442	2.1442	2.7274	2.7274	1.0975	4.4240	2.6351	2.6351	4.0477	4.0477	1.9381
O7	1.4120	3.7811	3.7811	2.4528	2.4528	4.2801		4.8939	4.8939	2.8300	2.8300	5.6533	1.9913	4.0127	4.0127	2.7534	2.7534	4.4405	0.9656	5.0512	5.0512	3.0757	3.0757	5.8346
O8	3.7811	1.4120	3.7811	4.2801	2.4528	2.4528	4.8939		4.8939	5.6533	2.8300	2.8300	4.0127	1.9913	4.0127	4.4405	2.7534	2.7534	5.0512	0.9656	5.0512	5.8346	3.0757	3.0757
O9	3.7811	3.7811	1.4120	2.4528	4.2801	2.4528	4.8939	4.8939		2.8300	5.6533	2.8300	4.0127	4.0127	1.9913	2.7534	4.4405	2.7534	5.0512	5.0512	0.9656	3.0757	5.8346	3.0757
O10	2.4528	4.2801	2.4528	1.4120	3.7811	3.7811	2.8300	5.6533	2.8300		4.8939	4.8939	2.7534	4.4405	2.7534	1.9913	4.0127	4.0127	3.0757	5.8346	3.0757	0.9656	5.0512	5.0512
O11	2.4528	2.4528	4.2801	3.7811	1.4120	3.7811	2.8300	2.8300	5.6533	4.8939		4.8939	2.7534	2.7534	4.4405	4.0127	1.9913	4.0127	3.0757	3.0757	5.8346	5.0512	0.9656	5.0512
O12	4.2801	2.4528	2.4528	3.7811	3.7811	1.4120	5.6533	2.8300	2.8300	4.8939	4.8939		4.4405	2.7534	2.7534	4.0127	4.0127	1.9913	5.8346	3.0757	3.0757	5.0512	5.0512	0.9656
H13	1.0975	2.7274	2.7274	2.1442	2.1442	3.2912	1.9913	4.0127	4.0127	2.7534	2.7534	4.4405		2.4799	2.4799	3.0424	3.0424	3.9251	2.8006	4.5056	4.5056	2.5294	2.5294	4.3422
H14	2.7274	1.0975	2.7274	3.2912	2.1442	2.1442	4.0127	1.9913	4.0127	4.4405	2.7534	2.7534	2.4799		2.4799	3.9251	3.0424	3.0424	4.5056	2.8006	4.5056	4.3422	2.5294	2.5294
H15	2.7274	2.7274	1.0975	2.1442	3.2912	2.1442	4.0127	4.0127	1.9913	2.7534	4.4405	2.7534	2.4799	2.4799		3.0424	3.9251	3.0424	4.5056	4.5056	2.8006	2.5294	4.3422	2.5294
H16	2.1442	3.2912	2.1442	1.0975	2.7274	2.7274	2.7534	4.4405	2.7534	1.9913	4.0127	4.0127	3.0424	3.9251	3.0424		2.4799	2.4799	2.5294	4.3422	2.5294	2.8006	4.5056	4.5056
H17	2.1442	2.1442	3.2912	2.7274	1.0975	2.7274	2.7534	2.7534	4.4405	4.0127	1.9913	4.0127	3.0424	3.0424	3.9251	2.4799		2.4799	2.5294	2.5294	4.3422	4.5056	2.8006	4.5056
H18	3.2912	2.1442	2.1442	2.7274	2.7274	1.0975	4.4405	2.7534	2.7534	4.0127	4.0127	1.9913	3.9251	3.0424	3.0424	2.4799	2.4799		4.3422	2.5294	2.5294	4.5056	4.5056	2.8006
H19	1.9381	4.0477	4.0477	2.6351	2.6351	4.4240	0.9656	5.0512	5.0512	3.0757	3.0757	5.8346	2.8006	4.5056	4.5056	2.5294	2.5294	4.3422		5.0230	5.0230	3.5719	3.5719	6.1636
H20	4.0477	1.9381	4.0477	4.4240	2.6351	2.6351	5.0512	0.9656	5.0512	5.8346	3.0757	3.0757	4.5056	2.8006	4.5056	4.3422	2.5294	2.5294	5.0230		5.0230	6.1636	3.5719	3.5719
H21	4.0477	4.0477	1.9381	2.6351	4.4240	2.6351	5.0512	5.0512	0.9656	3.0757	5.8346	3.0757	4.5056	4.5056	2.8006	2.5294	4.3422	2.5294	5.0230	5.0230		3.5719	6.1636	3.5719
H22	2.6351	4.4240	2.6351	1.9381	4.0477	4.0477	3.0757	5.8346	3.0757	0.9656	5.0512	5.0512	2.5294	4.3422	2.5294	2.8006	4.5056	4.5056	3.5719	6.1636	3.5719		5.0230	5.0230
H23	2.6351	2.6351	4.4240	4.0477	1.9381	4.0477	3.0757	3.0757	5.8346	5.0512	0.9656	5.0512	2.5294	2.5294	4.3422	4.5056	2.8006	4.5056	3.5719	3.5719	6.1636	5.0230		5.0230
H24	4.4240	2.6351	2.6351	4.0477	4.0477	1.9381	5.8346	3.0757	3.0757	5.0512	5.0512	0.9656	4.3422	2.5294	2.5294	4.5056	4.5056	2.8006	6.1636	3.5719	3.5719	5.0230	5.0230

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.278	C1	C4	O10	112.794
C1	C4	H16	108.136	C1	C5	C2	110.278
C1	C5	O11	112.794	C1	C5	H17	108.136
C1	O7	H19	107.731	C2	C5	O11	112.794
C2	C5	H17	108.136	C2	C6	C3	110.278
C2	C6	O12	112.794	C2	C6	H18	108.136
C2	O8	H20	107.731	C3	C4	O10	112.794
C3	C4	H16	108.136	C3	C6	O12	112.794
C3	C6	H18	108.136	C3	O9	H21	107.731
C4	C1	C5	110.278	C4	C1	O7	112.794
C4	C1	H13	108.136	C4	C3	C6	110.278
C4	C3	O9	112.794	C4	C3	H15	108.136
C4	O10	H22	107.731	C5	C1	O7	112.794
C5	C1	H13	108.136	C5	C2	C6	110.278
C5	C2	O8	112.794	C5	C2	H14	108.136
C5	O11	H23	107.731	C6	C2	O8	112.794
C6	C2	H14	108.136	C6	C3	O9	112.794
C6	C3	H15	108.136	C6	O12	H24	107.731
O7	C1	H13	104.331	O8	C2	H14	104.331
O9	C3	H15	104.331	O10	C4	H16	104.331
O11	C5	H17	104.331	O12	C6	H18	104.331

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

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

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)