CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-685.677241
Energy at 298.15K
HF Energy	-683.454538
Nuclear repulsion energy	829.914894

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3827	3624	0.00
2	A_1g	3053	2891	0.00
3	A_1g	1472	1394	0.00
4	A_1g	1377	1304	0.00
5	A_1g	1224	1159	0.00
6	A_1g	1031	976	0.00
7	A_1g	453	429	0.00
8	A_1g	122	116	0.00
9	A_1u	1366	1293	0.00
10	A_1u	1076	1019	0.00
11	A_1u	343	324	0.00
12	A_1u	118i	112i	0.00
13	A_2g	1193	1130	0.00
14	A_2g	650	616	0.00
15	A_2g	101i	95i	0.00
16	A_2u	3825	3623	71.19
17	A_2u	3082	2919	162.74
18	A_2u	1479	1401	28.03
19	A_2u	1308	1239	5.62
20	A_2u	1162	1100	33.11
21	A_2u	585	554	0.52
22	A_2u	233	221	26.40
23	E_g	3825	3623	0.00
23	E_g	3825	3623	0.00
24	E_g	3059	2897	0.00
24	E_g	3059	2897	0.00
25	E_g	1459	1382	0.00
25	E_g	1459	1382	0.00
26	E_g	1421	1346	0.00
26	E_g	1421	1346	0.00
27	E_g	1233	1167	0.00
27	E_g	1233	1167	0.00
28	E_g	1182	1120	0.00
28	E_g	1182	1120	0.00
29	E_g	1046	991	0.00
29	E_g	1046	991	0.00
30	E_g	418	396	0.00
30	E_g	418	396	0.00
31	E_g	380	360	0.00
31	E_g	380	360	0.00
32	E_g	307	291	0.00
32	E_g	307	291	0.00
33	E_g	73i	69i	0.00
33	E_g	73i	69i	0.00
34	E_u	3825	3623	36.40
34	E_u	3825	3623	36.40
35	E_u	3046	2885	1.45
35	E_u	3046	2885	1.45
36	E_u	1454	1377	113.37
36	E_u	1454	1377	113.37
37	E_u	1396	1322	45.74
37	E_u	1396	1322	45.74
38	E_u	1228	1163	185.12
38	E_u	1228	1163	185.12
39	E_u	1180	1118	14.79
39	E_u	1180	1118	14.79
40	E_u	1015	961	267.75
40	E_u	1015	961	267.75
41	E_u	640	606	7.61
41	E_u	640	606	7.61
42	E_u	324	307	102.71
42	E_u	324	307	102.71
43	E_u	132	125	299.59
43	E_u	132	125	299.59
44	E_u	66	63	33.39
44	E_u	66	63	33.39

Unscaled Zero Point Vibrational Energy (zpe) 42883.8 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 40615.3 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/6-311G*

A	B	C
0.03292	0.03292	0.01721

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.257	0.726	0.244
C2	0.000	-1.452	0.244
C3	1.257	0.726	0.244
C4	0.000	1.452	-0.244
C5	-1.257	-0.726	-0.244
C6	1.257	-0.726	-0.244
O7	-2.444	1.411	-0.079
O8	0.000	-2.822	-0.079
O9	2.444	1.411	-0.079
O10	0.000	2.822	0.079
O11	-2.444	-1.411	0.079
O12	2.444	-1.411	0.079
H13	-1.246	0.720	1.344
H14	0.000	-1.439	1.344
H15	1.246	0.720	1.344
H16	0.000	1.439	-1.344
H17	-1.246	-0.720	-1.344
H18	1.246	-0.720	-1.344
H19	-2.517	1.453	-1.038
H20	0.000	-2.907	-1.038
H21	2.517	1.453	-1.038
H22	0.000	2.907	1.038
H23	-2.517	-1.453	1.038
H24	2.517	-1.453	1.038

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		2.5144	2.5144	1.5314	1.5314	2.9440	1.4078	3.7777	3.7777	2.4498	2.4498	4.2768	1.1007	2.7347	2.7347	2.1476	2.1476	3.2984	1.9388	4.0518	4.0518	2.6394	2.6394	4.4300
C2	2.5144		2.5144	2.9440	1.5314	1.5314	3.7777	1.4077	3.7777	4.2768	2.4498	2.4498	2.7347	1.1007	2.7347	3.2984	2.1476	2.1476	4.0518	1.9388	4.0518	4.4300	2.6394	2.6394
C3	2.5144	2.5144		1.5314	2.9440	1.5314	3.7777	3.7777	1.4078	2.4498	4.2768	2.4498	2.7347	2.7347	1.1007	2.1476	3.2984	2.1476	4.0518	4.0518	1.9388	2.6394	4.4300	2.6394
C4	1.5314	2.9440	1.5314		2.5144	2.5144	2.4498	4.2768	2.4498	1.4077	3.7777	3.7777	2.1476	3.2984	2.1476	1.1007	2.7347	2.7347	2.6394	4.4300	2.6394	1.9388	4.0518	4.0518
C5	1.5314	1.5314	2.9440	2.5144		2.5144	2.4498	2.4498	4.2768	3.7777	1.4078	3.7777	2.1476	2.1476	3.2984	2.7347	1.1007	2.7347	2.6394	2.6394	4.4300	4.0518	1.9388	4.0518
C6	2.9440	1.5314	1.5314	2.5144	2.5144		4.2768	2.4498	2.4498	3.7777	3.7777	1.4078	3.2984	2.1476	2.1476	2.7347	2.7347	1.1007	4.4300	2.6394	2.6394	4.0518	4.0518	1.9388
O7	1.4078	3.7777	3.7777	2.4498	2.4498	4.2768		4.8877	4.8877	2.8263	2.8263	5.6460	1.9845	4.0151	4.0151	2.7523	2.7523	4.4450	0.9624	5.0530	5.0530	3.0750	3.0750	5.8363
O8	3.7777	1.4077	3.7777	4.2768	2.4498	2.4498	4.8877		4.8877	5.6460	2.8263	2.8263	4.0151	1.9845	4.0151	4.4450	2.7523	2.7523	5.0530	0.9624	5.0530	5.8363	3.0750	3.0750
O9	3.7777	3.7777	1.4078	2.4498	4.2768	2.4498	4.8877	4.8877		2.8263	5.6460	2.8263	4.0151	4.0151	1.9845	2.7523	4.4450	2.7523	5.0530	5.0530	0.9624	3.0750	5.8363	3.0750
O10	2.4498	4.2768	2.4498	1.4077	3.7777	3.7777	2.8263	5.6460	2.8263		4.8877	4.8877	2.7523	4.4450	2.7523	1.9845	4.0151	4.0151	3.0750	5.8363	3.0750	0.9624	5.0530	5.0530
O11	2.4498	2.4498	4.2768	3.7777	1.4078	3.7777	2.8263	2.8263	5.6460	4.8877		4.8877	2.7523	2.7523	4.4450	4.0151	1.9845	4.0151	3.0750	3.0750	5.8363	5.0530	0.9624	5.0530
O12	4.2768	2.4498	2.4498	3.7777	3.7777	1.4078	5.6460	2.8263	2.8263	4.8877	4.8877		4.4450	2.7523	2.7523	4.0151	4.0151	1.9845	5.8363	3.0750	3.0750	5.0530	5.0530	0.9624
H13	1.1007	2.7347	2.7347	2.1476	2.1476	3.2984	1.9845	4.0151	4.0151	2.7523	2.7523	4.4450		2.4925	2.4925	3.0498	3.0498	3.9388	2.7978	4.5140	4.5140	2.5359	2.5359	4.3565
H14	2.7347	1.1007	2.7347	3.2984	2.1476	2.1476	4.0151	1.9845	4.0151	4.4450	2.7523	2.7523	2.4925		2.4925	3.9388	3.0498	3.0498	4.5140	2.7978	4.5140	4.3565	2.5359	2.5359
H15	2.7347	2.7347	1.1007	2.1476	3.2984	2.1476	4.0151	4.0151	1.9845	2.7523	4.4450	2.7523	2.4925	2.4925		3.0498	3.9388	3.0498	4.5140	4.5140	2.7978	2.5359	4.3565	2.5359
H16	2.1476	3.2984	2.1476	1.1007	2.7347	2.7347	2.7523	4.4450	2.7523	1.9845	4.0151	4.0151	3.0498	3.9388	3.0498		2.4925	2.4925	2.5359	4.3565	2.5359	2.7978	4.5140	4.5140
H17	2.1476	2.1476	3.2984	2.7347	1.1007	2.7347	2.7523	2.7523	4.4450	4.0151	1.9845	4.0151	3.0498	3.0498	3.9388	2.4925		2.4925	2.5359	2.5359	4.3565	4.5140	2.7978	4.5140
H18	3.2984	2.1476	2.1476	2.7347	2.7347	1.1007	4.4450	2.7523	2.7523	4.0151	4.0151	1.9845	3.9388	3.0498	3.0498	2.4925	2.4925		4.3565	2.5359	2.5359	4.5140	4.5140	2.7978
H19	1.9388	4.0518	4.0518	2.6394	2.6394	4.4300	0.9624	5.0530	5.0530	3.0750	3.0750	5.8363	2.7978	4.5140	4.5140	2.5359	2.5359	4.3565		5.0344	5.0344	3.5714	3.5714	6.1725
H20	4.0518	1.9388	4.0518	4.4300	2.6394	2.6394	5.0530	0.9624	5.0530	5.8363	3.0750	3.0750	4.5140	2.7978	4.5140	4.3565	2.5359	2.5359	5.0344		5.0344	6.1725	3.5714	3.5714
H21	4.0518	4.0518	1.9388	2.6394	4.4300	2.6394	5.0530	5.0530	0.9624	3.0750	5.8363	3.0750	4.5140	4.5140	2.7978	2.5359	4.3565	2.5359	5.0344	5.0344		3.5714	6.1725	3.5714
H22	2.6394	4.4300	2.6394	1.9388	4.0518	4.0518	3.0750	5.8363	3.0750	0.9624	5.0530	5.0530	2.5359	4.3565	2.5359	2.7978	4.5140	4.5140	3.5714	6.1725	3.5714		5.0344	5.0344
H23	2.6394	2.6394	4.4300	4.0518	1.9388	4.0518	3.0750	3.0750	5.8363	5.0530	0.9624	5.0530	2.5359	2.5359	4.3565	4.5140	2.7978	4.5140	3.5714	3.5714	6.1725	5.0344		5.0344
H24	4.4300	2.6394	2.6394	4.0518	4.0518	1.9388	5.8363	3.0750	3.0750	5.0530	5.0530	0.9624	4.3565	2.5359	2.5359	4.5140	4.5140	2.7978	6.1725	3.5714	3.5714	5.0344	5.0344

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.355	C1	C4	O10	112.849
C1	C4	H16	108.244	C1	C5	C2	110.354
C1	C5	O11	112.849	C1	C5	H17	108.244
C1	O7	H19	108.304	C2	C5	O11	112.849
C2	C5	H17	108.244	C2	C6	C3	110.354
C2	C6	O12	112.849	C2	C6	H18	108.244
C2	O8	H20	108.304	C3	C4	O10	112.849
C3	C4	H16	108.244	C3	C6	O12	112.849
C3	C6	H18	108.244	C3	O9	H21	108.304
C4	C1	C5	110.354	C4	C1	O7	112.849
C4	C1	H13	108.244	C4	C3	C6	110.354
C4	C3	O9	112.849	C4	C3	H15	108.244
C4	O10	H22	108.304	C5	C1	O7	112.849
C5	C1	H13	108.244	C5	C2	C6	110.355
C5	C2	O8	112.849	C5	C2	H14	108.244
C5	O11	H23	108.304	C6	C2	O8	112.849
C6	C2	H14	108.244	C6	C3	O9	112.849
C6	C3	H15	108.244	C6	O12	H24	108.304
O7	C1	H13	103.910	O8	C2	H14	103.910
O9	C3	H15	103.910	O10	C4	H16	103.910
O11	C5	H17	103.910	O12	C6	H18	103.910

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: MP2=FULL/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C6H12O6 (Inositol)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)