CCCBDB calculation results Page

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

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-674.990364
Energy at 298.15K	-675.006195
HF Energy	-674.440661
Nuclear repulsion energy	802.940265

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3865	3370	0.00
2	A_1g	3383	2950	0.00
3	A_1g	1644	1434	0.00
4	A_1g	1520	1325	0.00
5	A_1g	1241	1082	0.00
6	A_1g	1069	932	0.00
7	A_1g	453	395	0.00
8	A_1g	117	102	0.00
9	A_1u	1519	1324	0.00
10	A_1u	1136	990	0.00
11	A_1u	364	317	0.00
12	A_1u	232	203	0.00
13	A_2g	1296	1130	0.00
14	A_2g	648	565	0.00
15	A_2g	300	261	0.00
16	A_2u	3869	3374	179.93
17	A_2u	3395	2960	34.34
18	A_2u	1645	1435	24.02
19	A_2u	1455	1268	0.07
20	A_2u	1225	1068	18.86
21	A_2u	572	499	1.25
22	A_2u	237	207	15.87
23	E_g	3868	3372	0.00
23	E_g	3868	3372	0.00
24	E_g	3390	2956	0.00
24	E_g	3390	2956	0.00
25	E_g	1641	1431	0.00
25	E_g	1641	1431	0.00
26	E_g	1542	1345	0.00
26	E_g	1542	1345	0.00
27	E_g	1381	1204	0.00
27	E_g	1381	1204	0.00
28	E_g	1224	1067	0.00
28	E_g	1224	1067	0.00
29	E_g	1099	958	0.00
29	E_g	1099	958	0.00
30	E_g	434	378	0.00
30	E_g	434	378	0.00
31	E_g	378	330	0.00
31	E_g	378	330	0.00
32	E_g	342	299	0.00
32	E_g	342	299	0.00
33	E_g	210	183	0.00
33	E_g	210	183	0.00
34	E_u	3866	3371	5.35
34	E_u	3866	3371	5.35
35	E_u	3384	2951	0.10
35	E_u	3384	2951	0.10
36	E_u	1639	1429	76.93
36	E_u	1639	1429	76.93
37	E_u	1529	1334	2.04
37	E_u	1529	1334	2.04
38	E_u	1332	1161	1.35
38	E_u	1332	1161	1.35
39	E_u	1229	1072	16.07
39	E_u	1229	1072	16.07
40	E_u	1048	914	44.61
40	E_u	1048	914	44.61
41	E_u	650	567	4.39
41	E_u	650	567	4.39
42	E_u	345	301	223.17
42	E_u	345	301	223.17
43	E_u	268	233	6.22
43	E_u	268	233	6.22
44	E_u	77	67	0.86
44	E_u	77	67	0.86

Unscaled Zero Point Vibrational Energy (zpe) 46467.4 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 40514.9 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/STO-3G

A	B	C
0.03079	0.03079	0.01610

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

Geometric Data calculated at MP2/STO-3G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.301	0.751	0.263
C2	0.000	-1.502	0.263
C3	1.301	0.751	0.263
C4	0.000	1.502	-0.263
C5	-1.301	-0.751	-0.263
C6	1.301	-0.751	-0.263
O7	-2.533	1.462	-0.063
O8	0.000	-2.924	-0.063
O9	2.533	1.462	-0.063
O10	0.000	2.924	0.063
O11	-2.533	-1.462	0.063
O12	2.533	-1.462	0.063
H13	-1.268	0.732	1.378
H14	0.000	-1.465	1.378
H15	1.268	0.732	1.378
H16	0.000	1.465	-1.378
H17	-1.268	-0.732	-1.378
H18	1.268	-0.732	-1.378
H19	-2.514	1.452	-1.080
H20	0.000	-2.903	-1.080
H21	2.514	1.452	-1.080
H22	0.000	2.903	1.080
H23	-2.514	-1.452	1.080
H24	2.514	-1.452	1.080

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		2.6018	2.6018	1.5915	1.5915	3.0499	1.4592	3.9125	3.9125	2.5407	2.5407	4.4309	1.1155	2.8009	2.8009	2.2120	2.2120	3.3902	1.9412	4.1052	4.1052	2.6445	2.6445	4.4808
C2	2.6018		2.6018	3.0499	1.5915	1.5915	3.9125	1.4592	3.9125	4.4309	2.5407	2.5407	2.8009	1.1155	2.8009	3.3902	2.2120	2.2120	4.1052	1.9412	4.1052	4.4808	2.6445	2.6445
C3	2.6018	2.6018		1.5915	3.0499	1.5915	3.9125	3.9125	1.4592	2.5407	4.4309	2.5407	2.8009	2.8009	1.1155	2.2120	3.3902	2.2120	4.1052	4.1052	1.9412	2.6445	4.4808	2.6445
C4	1.5915	3.0499	1.5915		2.6018	2.6018	2.5407	4.4309	2.5407	1.4592	3.9125	3.9125	2.2120	3.3902	2.2120	1.1155	2.8009	2.8009	2.6445	4.4808	2.6445	1.9412	4.1052	4.1052
C5	1.5915	1.5915	3.0499	2.6018		2.6018	2.5407	2.5407	4.4309	3.9125	1.4592	3.9125	2.2120	2.2120	3.3902	2.8009	1.1155	2.8009	2.6445	2.6445	4.4808	4.1052	1.9412	4.1052
C6	3.0499	1.5915	1.5915	2.6018	2.6018		4.4309	2.5407	2.5407	3.9125	3.9125	1.4592	3.3902	2.2120	2.2120	2.8009	2.8009	1.1155	4.4808	2.6445	2.6445	4.1052	4.1052	1.9412
O7	1.4592	3.9125	3.9125	2.5407	2.5407	4.4309		5.0651	5.0651	2.9271	2.9271	5.8500	2.0512	4.1301	4.1301	2.8532	2.8532	4.5816	1.0172	5.1485	5.1485	3.1304	3.1304	5.9390
O8	3.9125	1.4592	3.9125	4.4309	2.5407	2.5407	5.0651		5.0651	5.8500	2.9271	2.9271	4.1301	2.0512	4.1301	4.5816	2.8532	2.8532	5.1485	1.0172	5.1485	5.9390	3.1304	3.1304
O9	3.9125	3.9125	1.4592	2.5407	4.4309	2.5407	5.0651	5.0651		2.9271	5.8500	2.9271	4.1301	4.1301	2.0512	2.8532	4.5816	2.8532	5.1485	5.1485	1.0172	3.1304	5.9390	3.1304
O10	2.5407	4.4309	2.5407	1.4592	3.9125	3.9125	2.9271	5.8500	2.9271		5.0651	5.0651	2.8532	4.5816	2.8532	2.0512	4.1301	4.1301	3.1304	5.9390	3.1304	1.0172	5.1485	5.1485
O11	2.5407	2.5407	4.4309	3.9125	1.4592	3.9125	2.9271	2.9271	5.8500	5.0651		5.0651	2.8532	2.8532	4.5816	4.1301	2.0512	4.1301	3.1304	3.1304	5.9390	5.1485	1.0172	5.1485
O12	4.4309	2.5407	2.5407	3.9125	3.9125	1.4592	5.8500	2.9271	2.9271	5.0651	5.0651		4.5816	2.8532	2.8532	4.1301	4.1301	2.0512	5.9390	3.1304	3.1304	5.1485	5.1485	1.0172
H13	1.1155	2.8009	2.8009	2.2120	2.2120	3.3902	2.0512	4.1301	4.1301	2.8532	2.8532	4.5816		2.5370	2.5370	3.1205	3.1205	4.0217	2.8482	4.5685	4.5685	2.5320	2.5320	4.3783
H14	2.8009	1.1155	2.8009	3.3902	2.2120	2.2120	4.1301	2.0512	4.1301	4.5816	2.8532	2.8532	2.5370		2.5370	4.0217	3.1205	3.1205	4.5685	2.8482	4.5685	4.3783	2.5320	2.5320
H15	2.8009	2.8009	1.1155	2.2120	3.3902	2.2120	4.1301	4.1301	2.0512	2.8532	4.5816	2.8532	2.5370	2.5370		3.1205	4.0217	3.1205	4.5685	4.5685	2.8482	2.5320	4.3783	2.5320
H16	2.2120	3.3902	2.2120	1.1155	2.8009	2.8009	2.8532	4.5816	2.8532	2.0512	4.1301	4.1301	3.1205	4.0217	3.1205		2.5370	2.5370	2.5320	4.3783	2.5320	2.8482	4.5685	4.5685
H17	2.2120	2.2120	3.3902	2.8009	1.1155	2.8009	2.8532	2.8532	4.5816	4.1301	2.0512	4.1301	3.1205	3.1205	4.0217	2.5370		2.5370	2.5320	2.5320	4.3783	4.5685	2.8482	4.5685
H18	3.3902	2.2120	2.2120	2.8009	2.8009	1.1155	4.5816	2.8532	2.8532	4.1301	4.1301	2.0512	4.0217	3.1205	3.1205	2.5370	2.5370		4.3783	2.5320	2.5320	4.5685	4.5685	2.8482
H19	1.9412	4.1052	4.1052	2.6445	2.6445	4.4808	1.0172	5.1485	5.1485	3.1304	3.1304	5.9390	2.8482	4.5685	4.5685	2.5320	2.5320	4.3783		5.0290	5.0290	3.6193	3.6193	6.1960
H20	4.1052	1.9412	4.1052	4.4808	2.6445	2.6445	5.1485	1.0172	5.1485	5.9390	3.1304	3.1304	4.5685	2.8482	4.5685	4.3783	2.5320	2.5320	5.0290		5.0290	6.1960	3.6193	3.6193
H21	4.1052	4.1052	1.9412	2.6445	4.4808	2.6445	5.1485	5.1485	1.0172	3.1304	5.9390	3.1304	4.5685	4.5685	2.8482	2.5320	4.3783	2.5320	5.0290	5.0290		3.6193	6.1960	3.6193
H22	2.6445	4.4808	2.6445	1.9412	4.1052	4.1052	3.1304	5.9390	3.1304	1.0172	5.1485	5.1485	2.5320	4.3783	2.5320	2.8482	4.5685	4.5685	3.6193	6.1960	3.6193		5.0290	5.0290
H23	2.6445	2.6445	4.4808	4.1052	1.9412	4.1052	3.1304	3.1304	5.9390	5.1485	1.0172	5.1485	2.5320	2.5320	4.3783	4.5685	2.8482	4.5685	3.6193	3.6193	6.1960	5.0290		5.0290
H24	4.4808	2.6445	2.6445	4.1052	4.1052	1.9412	5.9390	3.1304	3.1304	5.1485	5.1485	1.0172	4.3783	2.5320	2.5320	4.5685	4.5685	2.8482	6.1960	3.6193	3.6193	5.0290	5.0290

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.652	C1	C4	O10	112.712
C1	C4	H16	108.321	C1	C5	C2	109.652
C1	C5	O11	112.712	C1	C5	H17	108.320
C1	O7	H19	101.749	C2	C5	O11	112.712
C2	C5	H17	108.321	C2	C6	C3	109.652
C2	C6	O12	112.712	C2	C6	H18	108.321
C2	O8	H20	101.749	C3	C4	O10	112.712
C3	C4	H16	108.321	C3	C6	O12	112.712
C3	C6	H18	108.320	C3	O9	H21	101.749
C4	C1	C5	109.652	C4	C1	O7	112.712
C4	C1	H13	108.321	C4	C3	C6	109.652
C4	C3	O9	112.712	C4	C3	H15	108.321
C4	O10	H22	101.749	C5	C1	O7	112.712
C5	C1	H13	108.320	C5	C2	C6	109.652
C5	C2	O8	112.712	C5	C2	H14	108.321
C5	O11	H23	101.749	C6	C2	O8	112.712
C6	C2	H14	108.321	C6	C3	O9	112.712
C6	C3	H15	108.320	C6	O12	H24	101.749
O7	C1	H13	104.845	O8	C2	H14	104.845
O9	C3	H15	104.845	O10	C4	H16	104.845
O11	C5	H17	104.845	O12	C6	H18	104.845

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: MP2/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)