CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G

	hartrees
Energy at 0K	-683.060130
Energy at 298.15K	-683.075750
HF Energy	-683.060130
Nuclear repulsion energy	821.750891

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 M06-2X/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3566	3419	0.00
2	A_1g	3033	2908	0.00
3	A_1g	1440	1380	0.00
4	A_1g	1372	1315	0.00
5	A_1g	1207	1157	0.00
6	A_1g	1014	972	0.00
7	A_1g	447	429	0.00
8	A_1u	1363	1307	0.00
9	A_1u	1041	998	0.00
10	A_1u	326	313	0.01
11	A_1u	157	150	0.00
12	A_2g	1211	1161	0.00
13	A_2g	630	604	0.00
14	A_2u	3565	3418	16.49
15	A_2u	3068	2942	97.35
16	A_2u	1444	1384	56.09
17	A_2u	1329	1274	0.06
18	A_2u	1125	1078	26.15
19	A_2u	579	555	0.16
20	A_2u	221	212	32.14
21	E_g	3565	3418	0.00
22	E_g	3565	3418	0.00
23	E_g	3044	2918	0.00
23	E_g	3044	2918	0.00
24	E_g	1431	1372	0.00
24	E_g	1431	1371	0.00
25	E_g	1406	1348	0.00
25	E_g	1406	1348	0.00
26	E_g	1249	1198	0.00
26	E_g	1249	1197	0.00
27	E_g	1138	1091	0.00
27	E_g	1138	1091	0.00
28	E_g	1010	968	0.00
28	E_g	1010	968	0.00
29	E_g	403	386	0.00
29	E_g	403	386	0.00
30	E_g	370	355	0.00
30	E_g	370	355	0.00
31	E_g	309	296	0.00
31	E_g	309	296	0.00
32	E_u	3565	3418	15.85
32	E_u	3565	3418	15.94
33	E_u	3028	2903	0.58
33	E_u	3028	2903	0.54
34	E_u	1416	1358	44.59
34	E_u	1416	1358	44.61
35	E_u	1398	1341	84.69
35	E_u	1398	1340	84.13
36	E_u	1218	1168	68.32
36	E_u	1217	1167	68.35
37	E_u	1165	1117	117.63
37	E_u	1164	1116	119.39
38	E_u	976	936	245.73
38	E_u	976	935	247.01
39	E_u	624	598	5.52
39	E_u	624	598	5.69
40	E_u	296	284	174.95
40	E_u	296	284	177.41
41	E_u	219	210	290.25
41	E_u	219	210	290.93
42	E_u	140	135	0.00
42	E_u	140	134	0.00
43	E_u	132	126	0.00
43	E_u	92	88	0.00
44	E_u	80	77	10.19
44	E_u	80	77	9.97

Unscaled Zero Point Vibrational Energy (zpe) 42230.7 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 40486.5 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 M06-2X/3-21G

A	B	C
0.03236	0.03236	0.01690

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

Geometric Data calculated at M06-2X/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.252	0.723	0.261
C2	0.000	-1.445	0.261
C3	1.252	0.723	0.261
C4	0.000	1.445	-0.261
C5	-1.252	-0.723	-0.261
C6	1.252	-0.723	-0.261
O7	-2.471	1.427	-0.027
O8	0.000	-2.854	-0.027
O9	2.471	1.427	-0.027
O10	0.000	2.854	0.027
O11	-2.471	-1.427	0.027
O12	2.471	-1.427	0.027
H13	-1.207	0.697	1.360
H14	0.000	-1.394	1.360
H15	1.207	0.697	1.360
H16	0.000	1.394	-1.360
H17	-1.207	-0.697	-1.360
H18	1.207	-0.697	-1.360
H19	-2.578	1.488	-1.011
H20	0.000	-2.977	-1.011
H21	2.578	1.488	-1.011
H22	0.000	2.977	1.011
H23	-2.578	-1.488	1.011
H24	2.578	-1.488	1.011

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		2.5036	2.5036	1.5368	1.5368	2.9376	1.4372	3.8000	3.8000	2.4825	2.4825	4.3055	1.0998	2.6936	2.6936	2.1550	2.1550	3.2696	1.9911	4.1077	4.1077	2.6854	2.6854	4.4856
C2	2.5036		2.5036	2.9376	1.5368	1.5368	3.8000	1.4372	3.8000	4.3055	2.4825	2.4825	2.6936	1.0998	2.6936	3.2696	2.1550	2.1550	4.1077	1.9911	4.1077	4.4856	2.6854	2.6854
C3	2.5036	2.5036		1.5368	2.9376	1.5368	3.8000	3.8000	1.4372	2.4825	4.3055	2.4825	2.6936	2.6936	1.0998	2.1550	3.2696	2.1550	4.1077	4.1077	1.9911	2.6854	4.4856	2.6854
C4	1.5368	2.9376	1.5368		2.5036	2.5036	2.4825	4.3055	2.4825	1.4372	3.8000	3.8000	2.1550	3.2696	2.1550	1.0998	2.6936	2.6936	2.6854	4.4856	2.6854	1.9911	4.1077	4.1077
C5	1.5368	1.5368	2.9376	2.5036		2.5036	2.4825	2.4825	4.3055	3.8000	1.4372	3.8000	2.1550	2.1550	3.2696	2.6936	1.0998	2.6936	2.6854	2.6854	4.4856	4.1077	1.9911	4.1077
C6	2.9376	1.5368	1.5368	2.5036	2.5036		4.3055	2.4825	2.4825	3.8000	3.8000	1.4372	3.2696	2.1550	2.1550	2.6936	2.6936	1.0998	4.4856	2.6854	2.6854	4.1077	4.1077	1.9911
O7	1.4372	3.8000	3.8000	2.4825	2.4825	4.3055		4.9426	4.9426	2.8541	2.8541	5.7075	2.0127	3.9984	3.9984	2.8081	2.8081	4.4521	0.9926	5.1449	5.1449	3.0964	3.0964	5.9222
O8	3.8000	1.4372	3.8000	4.3055	2.4825	2.4825	4.9426		4.9426	5.7075	2.8541	2.8541	3.9984	2.0127	3.9984	4.4521	2.8081	2.8081	5.1449	0.9926	5.1449	5.9222	3.0964	3.0964
O9	3.8000	3.8000	1.4372	2.4825	4.3055	2.4825	4.9426	4.9426		2.8541	5.7075	2.8541	3.9984	3.9984	2.0127	2.8081	4.4521	2.8081	5.1449	5.1449	0.9926	3.0964	5.9222	3.0964
O10	2.4825	4.3055	2.4825	1.4372	3.8000	3.8000	2.8541	5.7075	2.8541		4.9426	4.9426	2.8081	4.4521	2.8081	2.0127	3.9984	3.9984	3.0964	5.9222	3.0964	0.9926	5.1449	5.1449
O11	2.4825	2.4825	4.3055	3.8000	1.4372	3.8000	2.8541	2.8541	5.7075	4.9426		4.9426	2.8081	2.8081	4.4521	3.9984	2.0127	3.9984	3.0964	3.0964	5.9222	5.1449	0.9926	5.1449
O12	4.3055	2.4825	2.4825	3.8000	3.8000	1.4372	5.7075	2.8541	2.8541	4.9426	4.9426		4.4521	2.8081	2.8081	3.9984	3.9984	2.0127	5.9222	3.0964	3.0964	5.1449	5.1449	0.9926
H13	1.0998	2.6936	2.6936	2.1550	2.1550	3.2696	2.0127	3.9984	3.9984	2.8081	2.8081	4.4521		2.4149	2.4149	3.0558	3.0558	3.8949	2.8507	4.5364	4.5364	2.6032	2.6032	4.3850
H14	2.6936	1.0998	2.6936	3.2696	2.1550	2.1550	3.9984	2.0127	3.9984	4.4521	2.8081	2.8081	2.4149		2.4149	3.8949	3.0558	3.0558	4.5364	2.8507	4.5364	4.3850	2.6032	2.6032
H15	2.6936	2.6936	1.0998	2.1550	3.2696	2.1550	3.9984	3.9984	2.0127	2.8081	4.4521	2.8081	2.4149	2.4149		3.0558	3.8949	3.0558	4.5364	4.5364	2.8507	2.6032	4.3850	2.6032
H16	2.1550	3.2696	2.1550	1.0998	2.6936	2.6936	2.8081	4.4521	2.8081	2.0127	3.9984	3.9984	3.0558	3.8949	3.0558		2.4149	2.4149	2.6032	4.3850	2.6032	2.8507	4.5364	4.5364
H17	2.1550	2.1550	3.2696	2.6936	1.0998	2.6936	2.8081	2.8081	4.4521	3.9984	2.0127	3.9984	3.0558	3.0558	3.8949	2.4149		2.4149	2.6032	2.6032	4.3850	4.5364	2.8507	4.5364
H18	3.2696	2.1550	2.1550	2.6936	2.6936	1.0998	4.4521	2.8081	2.8081	3.9984	3.9984	2.0127	3.8949	3.0558	3.0558	2.4149	2.4149		4.3850	2.6032	2.6032	4.5364	4.5364	2.8507
H19	1.9911	4.1077	4.1077	2.6854	2.6854	4.4856	0.9926	5.1449	5.1449	3.0964	3.0964	5.9222	2.8507	4.5364	4.5364	2.6032	2.6032	4.3850		5.1562	5.1562	3.5992	3.5992	6.2881
H20	4.1077	1.9911	4.1077	4.4856	2.6854	2.6854	5.1449	0.9926	5.1449	5.9222	3.0964	3.0964	4.5364	2.8507	4.5364	4.3850	2.6032	2.6032	5.1562		5.1562	6.2881	3.5992	3.5992
H21	4.1077	4.1077	1.9911	2.6854	4.4856	2.6854	5.1449	5.1449	0.9926	3.0964	5.9222	3.0964	4.5364	4.5364	2.8507	2.6032	4.3850	2.6032	5.1562	5.1562		3.5992	6.2881	3.5992
H22	2.6854	4.4856	2.6854	1.9911	4.1077	4.1077	3.0964	5.9222	3.0964	0.9926	5.1449	5.1449	2.6032	4.3850	2.6032	2.8507	4.5364	4.5364	3.5992	6.2881	3.5992		5.1562	5.1562
H23	2.6854	2.6854	4.4856	4.1077	1.9911	4.1077	3.0964	3.0964	5.9222	5.1449	0.9926	5.1449	2.6032	2.6032	4.3850	4.5364	2.8507	4.5364	3.5992	3.5992	6.2881	5.1562		5.1562
H24	4.4856	2.6854	2.6854	4.1077	4.1077	1.9911	5.9222	3.0964	3.0964	5.1449	5.1449	0.9926	4.3850	2.6032	2.6032	4.5364	4.5364	2.8507	6.2881	3.5992	3.5992	5.1562	5.1562

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.086	C1	C4	O10	113.131
C1	C4	H16	108.503	C1	C5	C2	109.086
C1	C5	O11	113.131	C1	C5	H17	108.503
C1	O7	H19	108.675	C2	C5	O11	113.131
C2	C5	H17	108.503	C2	C6	C3	109.086
C2	C6	O12	113.131	C2	C6	H18	108.503
C2	O8	H20	108.675	C3	C4	O10	113.131
C3	C4	H16	108.503	C3	C6	O12	113.131
C3	C6	H18	108.503	C3	O9	H21	108.675
C4	C1	C5	109.086	C4	C1	O7	113.131
C4	C1	H13	108.503	C4	C3	C6	109.086
C4	C3	O9	113.131	C4	C3	H15	108.503
C4	O10	H22	108.675	C5	C1	O7	113.131
C5	C1	H13	108.503	C5	C2	C6	109.086
C5	C2	O8	113.131	C5	C2	H14	108.503
C5	O11	H23	108.675	C6	C2	O8	113.131
C6	C2	H14	108.503	C6	C3	O9	113.131
C6	C3	H15	108.503	C6	O12	H24	108.675
O7	C1	H13	104.207	O8	C2	H14	104.207
O9	C3	H15	104.207	O10	C4	H16	104.207
O11	C5	H17	104.207	O12	C6	H18	104.207

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.001
2	C	0.001
3	C	0.001
4	C	0.001
5	C	0.001
6	C	0.001
7	O	-0.555
8	O	-0.555
9	O	-0.555
10	O	-0.555
11	O	-0.555
12	O	-0.555
13	H	0.199
14	H	0.199
15	H	0.199
16	H	0.199
17	H	0.199
18	H	0.199
19	H	0.355
20	H	0.355
21	H	0.355
22	H	0.355
23	H	0.355
24	H	0.355

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-85.350	0.000	0.000
y	0.000	-85.350	0.000
z	0.000	0.000	-56.216

Traceless
	x	y	z
x	-14.567	0.000	0.000
y	0.000	-14.567	0.000
z	0.000	0.000	29.134

Polar
3z²-r²	58.268
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.904	0.000	0.000
y	0.000	10.892	0.003
z	0.000	0.003	10.702

<r²> (average value of r²) Å²

<r²>	597.882
(<r²>)^1/2	24.452

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: M06-2X/3-21G

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: M06-2X/3-21G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)