CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-685.679969
Energy at 298.15K
HF Energy	-683.388826
Nuclear repulsion energy	831.092169

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3859	3645	0.00
2	A_1g	3051	2881	0.00
3	A_1g	1456	1375	0.00
4	A_1g	1359	1284	0.00
5	A_1g	1223	1155	0.00
6	A_1g	1027	970	0.00
7	A_1g	453	428	0.00
8	A_1g	125	118	0.00
9	A_1u	1348	1273	0.00
10	A_1u	1073	1013	0.00
11	A_1u	311	294	0.00
12	A_1u	113i	107i	0.00
13	A_2g	1177	1112	0.00
14	A_2g	643	608	0.00
15	A_2g	19i	18i	0.00
16	A_2u	3858	3643	128.49
17	A_2u	3081	2910	124.66
18	A_2u	1457	1377	20.26
19	A_2u	1296	1224	0.34
20	A_2u	1149	1085	29.90
21	A_2u	581	549	0.29
22	A_2u	232	219	21.73
23	E_g	3857	3643	0.00
23	E_g	3857	3643	0.00
24	E_g	3059	2889	0.00
24	E_g	3059	2889	0.00
25	E_g	1440	1360	0.00
25	E_g	1440	1360	0.00
26	E_g	1400	1323	0.00
26	E_g	1400	1323	0.00
27	E_g	1222	1155	0.00
27	E_g	1222	1155	0.00
28	E_g	1176	1110	0.00
28	E_g	1176	1110	0.00
29	E_g	1042	984	0.00
29	E_g	1042	984	0.00
30	E_g	414	391	0.00
30	E_g	414	391	0.00
31	E_g	381	360	0.00
31	E_g	381	360	0.00
32	E_g	282	266	0.00
32	E_g	282	266	0.00
33	E_g	50i	47i	0.00
33	E_g	50i	47i	0.00
34	E_u	3858	3644	35.94
34	E_u	3858	3644	35.94
35	E_u	3046	2877	2.05
35	E_u	3046	2877	2.05
36	E_u	1439	1359	118.72
36	E_u	1439	1359	118.72
37	E_u	1379	1302	41.12
37	E_u	1379	1302	41.12
38	E_u	1213	1146	161.59
38	E_u	1213	1146	161.59
39	E_u	1180	1115	11.26
39	E_u	1180	1115	11.26
40	E_u	1009	953	236.60
40	E_u	1009	953	236.60
41	E_u	635	600	4.27
41	E_u	635	600	4.27
42	E_u	311	294	56.90
42	E_u	311	294	56.90
43	E_u	148	139	262.82
43	E_u	148	139	262.82
44	E_u	71	67	25.43
44	E_u	71	67	25.43

Unscaled Zero Point Vibrational Energy (zpe) 42822.7 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 40446.1 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(2df,p)

A	B	C
0.03302	0.03302	0.01727

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.256	0.725	0.246
C2	0.000	-1.450	0.246
C3	1.256	0.725	0.246
C4	0.000	1.450	-0.246
C5	-1.256	-0.725	-0.246
C6	1.256	-0.725	-0.246
O7	-2.440	1.409	-0.079
O8	0.000	-2.818	-0.079
O9	2.440	1.409	-0.079
O10	0.000	2.818	0.079
O11	-2.440	-1.409	0.079
O12	2.440	-1.409	0.079
H13	-1.238	0.715	1.346
H14	0.000	-1.430	1.346
H15	1.238	0.715	1.346
H16	0.000	1.430	-1.346
H17	-1.238	-0.715	-1.346
H18	1.238	-0.715	-1.346
H19	-2.501	1.444	-1.039
H20	0.000	-2.888	-1.039
H21	2.501	1.444	-1.039
H22	0.000	2.888	1.039
H23	-2.501	-1.444	1.039
H24	2.501	-1.444	1.039

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		2.5117	2.5117	1.5314	1.5314	2.9417	1.4059	3.7729	3.7729	2.4463	2.4463	4.2712	1.1003	2.7261	2.7261	2.1470	2.1470	3.2910	1.9286	4.0354	4.0354	2.6240	2.6240	4.4102
C2	2.5117		2.5117	2.9417	1.5314	1.5314	3.7729	1.4059	3.7729	4.2712	2.4463	2.4463	2.7261	1.1003	2.7261	3.2910	2.1470	2.1470	4.0354	1.9286	4.0354	4.4102	2.6240	2.6240
C3	2.5117	2.5117		1.5314	2.9417	1.5314	3.7729	3.7729	1.4059	2.4463	4.2712	2.4463	2.7261	2.7261	1.1003	2.1470	3.2910	2.1470	4.0354	4.0354	1.9286	2.6240	4.4102	2.6240
C4	1.5314	2.9417	1.5314		2.5117	2.5117	2.4463	4.2712	2.4463	1.4059	3.7729	3.7729	2.1470	3.2910	2.1470	1.1003	2.7261	2.7261	2.6240	4.4102	2.6240	1.9286	4.0354	4.0354
C5	1.5314	1.5314	2.9417	2.5117		2.5117	2.4463	2.4463	4.2712	3.7729	1.4059	3.7729	2.1470	2.1470	3.2910	2.7261	1.1003	2.7261	2.6240	2.6240	4.4102	4.0354	1.9286	4.0354
C6	2.9417	1.5314	1.5314	2.5117	2.5117		4.2712	2.4463	2.4463	3.7729	3.7729	1.4059	3.2910	2.1470	2.1470	2.7261	2.7261	1.1003	4.4102	2.6240	2.6240	4.0354	4.0354	1.9286
O7	1.4059	3.7729	3.7729	2.4463	2.4463	4.2712		4.8805	4.8805	2.8223	2.8223	5.6378	1.9896	4.0058	4.0058	2.7496	2.7496	4.4327	0.9622	5.0340	5.0340	3.0650	3.0650	5.8146
O8	3.7729	1.4059	3.7729	4.2712	2.4463	2.4463	4.8805		4.8805	5.6378	2.8223	2.8223	4.0058	1.9896	4.0058	4.4327	2.7496	2.7496	5.0340	0.9622	5.0340	5.8146	3.0650	3.0650
O9	3.7729	3.7729	1.4059	2.4463	4.2712	2.4463	4.8805	4.8805		2.8223	5.6378	2.8223	4.0058	4.0058	1.9896	2.7496	4.4327	2.7496	5.0340	5.0340	0.9622	3.0650	5.8146	3.0650
O10	2.4463	4.2712	2.4463	1.4059	3.7729	3.7729	2.8223	5.6378	2.8223		4.8805	4.8805	2.7496	4.4327	2.7496	1.9896	4.0058	4.0058	3.0650	5.8146	3.0650	0.9622	5.0340	5.0340
O11	2.4463	2.4463	4.2712	3.7729	1.4059	3.7729	2.8223	2.8223	5.6378	4.8805		4.8805	2.7496	2.7496	4.4327	4.0058	1.9896	4.0058	3.0650	3.0650	5.8146	5.0340	0.9622	5.0340
O12	4.2712	2.4463	2.4463	3.7729	3.7729	1.4059	5.6378	2.8223	2.8223	4.8805	4.8805		4.4327	2.7496	2.7496	4.0058	4.0058	1.9896	5.8146	3.0650	3.0650	5.0340	5.0340	0.9622
H13	1.1003	2.7261	2.7261	2.1470	2.1470	3.2910	1.9896	4.0058	4.0058	2.7496	2.7496	4.4327		2.4768	2.4768	3.0487	3.0487	3.9280	2.7957	4.4952	4.4952	2.5201	2.5201	4.3292
H14	2.7261	1.1003	2.7261	3.2910	2.1470	2.1470	4.0058	1.9896	4.0058	4.4327	2.7496	2.7496	2.4768		2.4768	3.9280	3.0487	3.0487	4.4952	2.7957	4.4952	4.3292	2.5201	2.5201
H15	2.7261	2.7261	1.1003	2.1470	3.2910	2.1470	4.0058	4.0058	1.9896	2.7496	4.4327	2.7496	2.4768	2.4768		3.0487	3.9280	3.0487	4.4952	4.4952	2.7957	2.5201	4.3292	2.5201
H16	2.1470	3.2910	2.1470	1.1003	2.7261	2.7261	2.7496	4.4327	2.7496	1.9896	4.0058	4.0058	3.0487	3.9280	3.0487		2.4768	2.4768	2.5201	4.3292	2.5201	2.7957	4.4952	4.4952
H17	2.1470	2.1470	3.2910	2.7261	1.1003	2.7261	2.7496	2.7496	4.4327	4.0058	1.9896	4.0058	3.0487	3.0487	3.9280	2.4768		2.4768	2.5201	2.5201	4.3292	4.4952	2.7957	4.4952
H18	3.2910	2.1470	2.1470	2.7261	2.7261	1.1003	4.4327	2.7496	2.7496	4.0058	4.0058	1.9896	3.9280	3.0487	3.0487	2.4768	2.4768		4.3292	2.5201	2.5201	4.4952	4.4952	2.7957
H19	1.9286	4.0354	4.0354	2.6240	2.6240	4.4102	0.9622	5.0340	5.0340	3.0650	3.0650	5.8146	2.7957	4.4952	4.4952	2.5201	2.5201	4.3292		5.0026	5.0026	3.5581	3.5581	6.1389
H20	4.0354	1.9286	4.0354	4.4102	2.6240	2.6240	5.0340	0.9622	5.0340	5.8146	3.0650	3.0650	4.4952	2.7957	4.4952	4.3292	2.5201	2.5201	5.0026		5.0026	6.1389	3.5581	3.5581
H21	4.0354	4.0354	1.9286	2.6240	4.4102	2.6240	5.0340	5.0340	0.9622	3.0650	5.8146	3.0650	4.4952	4.4952	2.7957	2.5201	4.3292	2.5201	5.0026	5.0026		3.5581	6.1389	3.5581
H22	2.6240	4.4102	2.6240	1.9286	4.0354	4.0354	3.0650	5.8146	3.0650	0.9622	5.0340	5.0340	2.5201	4.3292	2.5201	2.7957	4.4952	4.4952	3.5581	6.1389	3.5581		5.0026	5.0026
H23	2.6240	2.6240	4.4102	4.0354	1.9286	4.0354	3.0650	3.0650	5.8146	5.0340	0.9622	5.0340	2.5201	2.5201	4.3292	4.4952	2.7957	4.4952	3.5581	3.5581	6.1389	5.0026		5.0026
H24	4.4102	2.6240	2.6240	4.0354	4.0354	1.9286	5.8146	3.0650	3.0650	5.0340	5.0340	0.9622	4.3292	2.5201	2.5201	4.4952	4.4952	2.7957	6.1389	3.5581	3.5581	5.0026	5.0026

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.183	C1	C4	O10	112.717
C1	C4	H16	108.223	C1	C5	C2	110.183
C1	C5	O11	112.717	C1	C5	H17	108.223
C1	O7	H19	107.587	C2	C5	O11	112.717
C2	C5	H17	108.223	C2	C6	C3	110.183
C2	C6	O12	112.717	C2	C6	H18	108.223
C2	O8	H20	107.587	C3	C4	O10	112.717
C3	C4	H16	108.223	C3	C6	O12	112.717
C3	C6	H18	108.223	C3	O9	H21	107.587
C4	C1	C5	110.183	C4	C1	O7	112.717
C4	C1	H13	108.223	C4	C3	C6	110.183
C4	C3	O9	112.717	C4	C3	H15	108.223
C4	O10	H22	107.587	C5	C1	O7	112.717
C5	C1	H13	108.223	C5	C2	C6	110.183
C5	C2	O8	112.717	C5	C2	H14	108.223
C5	O11	H23	107.587	C6	C2	O8	112.717
C6	C2	H14	108.223	C6	C3	O9	112.717
C6	C3	H15	108.223	C6	O12	H24	107.587
O7	C1	H13	104.435	O8	C2	H14	104.435
O9	C3	H15	104.435	O10	C4	H16	104.435
O11	C5	H17	104.435	O12	C6	H18	104.435

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: MP2/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)