CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G**

	hartrees
Energy at 0K	-686.898542
Energy at 298.15K	-686.913979
HF Energy	-686.898542
Nuclear repulsion energy	830.276878

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3875	3683	0.00
2	A_1g	3017	2868	0.00
3	A_1g	1459	1386	0.00
4	A_1g	1350	1283	0.00
5	A_1g	1247	1185	0.00
6	A_1g	1166	1108	0.00
7	A_1g	1026	975	0.00
8	A_1g	458	435	0.00
9	A_1g	131	124	0.00
10	A_1u	1350	1283	0.01
11	A_1u	1053	1001	0.00
12	A_2g	655	623	0.00
13	A_2g	93	89	0.00
14	A_2u	3874	3681	124.67
15	A_2u	3045	2894	191.72
16	A_2u	1452	1380	29.68
17	A_2u	1311	1246	0.00
18	A_2u	1170	1112	28.71
19	A_2u	589	560	0.31
20	A_2u	326	310	0.01
21	A_2u	318	303	99.59
22	A_2u	318	302	99.91
23	A_2u	238	226	26.23
23	A_2u	85	80	0.01
24	E_g	3873	3681	0.00
24	E_g	3873	3681	0.00
25	E_g	3022	2873	0.00
25	E_g	3022	2873	0.00
26	E_g	1431	1360	0.00
26	E_g	1431	1360	0.00
27	E_g	1408	1338	0.00
27	E_g	1408	1338	0.00
28	E_g	1220	1160	0.00
28	E_g	1220	1160	0.00
29	E_g	1179	1121	0.00
29	E_g	1179	1121	0.00
30	E_g	1052	1000	0.00
30	E_g	1052	1000	0.00
31	E_g	417	397	0.00
31	E_g	417	397	0.00
32	E_g	382	363	0.00
32	E_g	382	363	0.00
33	E_g	298	283	0.00
33	E_g	298	283	0.00
34	E_g	110	105	0.00
34	E_g	110	105	0.00
35	E_u	3874	3682	25.12
35	E_u	3874	3682	24.89
36	E_u	3011	2861	1.20
36	E_u	3011	2861	1.07
37	E_u	1436	1365	137.28
37	E_u	1436	1365	136.82
38	E_u	1372	1304	62.35
38	E_u	1372	1304	63.48
39	E_u	1215	1155	230.07
39	E_u	1215	1155	229.79
40	E_u	1178	1120	0.40
40	E_u	1178	1120	0.51
41	E_u	1021	970	243.94
41	E_u	1021	970	245.77
42	E_u	641	609	3.81
42	E_u	641	609	3.92
43	E_u	184	175	287.62
43	E_u	184	175	287.74
44	E_u	77	73	12.09
44	E_u	77	73	12.13

Unscaled Zero Point Vibrational Energy (zpe) 43204.4 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 41061.5 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/6-31G**

A	B	C
0.03295	0.03295	0.01723

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.260	0.728	0.246
C2	0.000	-1.455	0.246
C3	1.260	0.728	0.246
C4	0.000	1.455	-0.246
C5	-1.260	-0.728	-0.246
C6	1.260	-0.728	-0.246
O7	-2.441	1.409	-0.079
O8	0.000	-2.818	-0.079
O9	2.441	1.409	-0.079
O10	0.000	2.818	0.079
O11	-2.441	-1.409	0.079
O12	2.441	-1.409	0.079
H13	-1.238	0.715	1.349
H14	0.000	-1.429	1.349
H15	1.238	0.715	1.349
H16	0.000	1.429	-1.349
H17	-1.238	-0.715	-1.349
H18	1.238	-0.715	-1.349
H19	-2.517	1.453	-1.040
H20	0.000	-2.907	-1.040
H21	2.517	1.453	-1.040
H22	0.000	2.907	1.040
H23	-2.517	-1.453	1.040
H24	2.517	-1.453	1.040

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		2.5208	2.5208	1.5361	1.5361	2.9519	1.4010	3.7772	3.7772	2.4467	2.4467	4.2768	1.1034	2.7309	2.7309	2.1501	2.1501	3.2959	1.9389	4.0558	4.0558	2.6396	2.6396	4.4337
C2	2.5208		2.5208	2.9519	1.5361	1.5361	3.7772	1.4010	3.7772	4.2768	2.4467	2.4467	2.7309	1.1034	2.7309	3.2959	2.1501	2.1501	4.0558	1.9389	4.0558	4.4337	2.6396	2.6396
C3	2.5208	2.5208		1.5361	2.9519	1.5361	3.7772	3.7772	1.4010	2.4467	4.2768	2.4467	2.7309	2.7309	1.1034	2.1501	3.2959	2.1501	4.0558	4.0558	1.9389	2.6396	4.4337	2.6396
C4	1.5361	2.9519	1.5361		2.5208	2.5208	2.4467	4.2768	2.4467	1.4010	3.7772	3.7772	2.1501	3.2959	2.1501	1.1034	2.7309	2.7309	2.6396	4.4337	2.6396	1.9389	4.0558	4.0558
C5	1.5361	1.5361	2.9519	2.5208		2.5208	2.4467	2.4467	4.2768	3.7772	1.4010	3.7772	2.1501	2.1501	3.2959	2.7309	1.1034	2.7309	2.6396	2.6396	4.4337	4.0558	1.9389	4.0558
C6	2.9519	1.5361	1.5361	2.5208	2.5208		4.2768	2.4467	2.4467	3.7772	3.7772	1.4010	3.2959	2.1501	2.1501	2.7309	2.7309	1.1034	4.4337	2.6396	2.6396	4.0558	4.0558	1.9389
O7	1.4010	3.7772	3.7772	2.4467	2.4467	4.2768		4.8812	4.8812	2.8226	2.8226	5.6386	1.9921	4.0065	4.0065	2.7511	2.7511	4.4331	0.9650	5.0502	5.0502	3.0745	3.0745	5.8332
O8	3.7772	1.4010	3.7772	4.2768	2.4467	2.4467	4.8812		4.8812	5.6386	2.8226	2.8226	4.0065	1.9921	4.0065	4.4331	2.7511	2.7511	5.0502	0.9650	5.0502	5.8332	3.0745	3.0745
O9	3.7772	3.7772	1.4010	2.4467	4.2768	2.4467	4.8812	4.8812		2.8226	5.6386	2.8226	4.0065	4.0065	1.9921	2.7511	4.4331	2.7511	5.0502	5.0502	0.9650	3.0745	5.8332	3.0745
O10	2.4467	4.2768	2.4467	1.4010	3.7772	3.7772	2.8226	5.6386	2.8226		4.8812	4.8812	2.7511	4.4331	2.7511	1.9921	4.0065	4.0065	3.0745	5.8332	3.0745	0.9650	5.0502	5.0502
O11	2.4467	2.4467	4.2768	3.7772	1.4010	3.7772	2.8226	2.8226	5.6386	4.8812		4.8812	2.7511	2.7511	4.4331	4.0065	1.9921	4.0065	3.0745	3.0745	5.8332	5.0502	0.9650	5.0502
O12	4.2768	2.4467	2.4467	3.7772	3.7772	1.4010	5.6386	2.8226	2.8226	4.8812	4.8812		4.4331	2.7511	2.7511	4.0065	4.0065	1.9921	5.8332	3.0745	3.0745	5.0502	5.0502	0.9650
H13	1.1034	2.7309	2.7309	2.1501	2.1501	3.2959	1.9921	4.0065	4.0065	2.7511	2.7511	4.4331		2.4756	2.4756	3.0527	3.0527	3.9303	2.8088	4.5114	4.5114	2.5361	2.5361	4.3468
H14	2.7309	1.1034	2.7309	3.2959	2.1501	2.1501	4.0065	1.9921	4.0065	4.4331	2.7511	2.7511	2.4756		2.4756	3.9303	3.0527	3.0527	4.5114	2.8088	4.5114	4.3468	2.5361	2.5361
H15	2.7309	2.7309	1.1034	2.1501	3.2959	2.1501	4.0065	4.0065	1.9921	2.7511	4.4331	2.7511	2.4756	2.4756		3.0527	3.9303	3.0527	4.5114	4.5114	2.8088	2.5361	4.3468	2.5361
H16	2.1501	3.2959	2.1501	1.1034	2.7309	2.7309	2.7511	4.4331	2.7511	1.9921	4.0065	4.0065	3.0527	3.9303	3.0527		2.4756	2.4756	2.5361	4.3468	2.5361	2.8088	4.5114	4.5114
H17	2.1501	2.1501	3.2959	2.7309	1.1034	2.7309	2.7511	2.7511	4.4331	4.0065	1.9921	4.0065	3.0527	3.0527	3.9303	2.4756		2.4756	2.5361	2.5361	4.3468	4.5114	2.8088	4.5114
H18	3.2959	2.1501	2.1501	2.7309	2.7309	1.1034	4.4331	2.7511	2.7511	4.0065	4.0065	1.9921	3.9303	3.0527	3.0527	2.4756	2.4756		4.3468	2.5361	2.5361	4.5114	4.5114	2.8088
H19	1.9389	4.0558	4.0558	2.6396	2.6396	4.4337	0.9650	5.0502	5.0502	3.0745	3.0745	5.8332	2.8088	4.5114	4.5114	2.5361	2.5361	4.3468		5.0343	5.0343	3.5744	3.5744	6.1742
H20	4.0558	1.9389	4.0558	4.4337	2.6396	2.6396	5.0502	0.9650	5.0502	5.8332	3.0745	3.0745	4.5114	2.8088	4.5114	4.3468	2.5361	2.5361	5.0343		5.0343	6.1742	3.5744	3.5744
H21	4.0558	4.0558	1.9389	2.6396	4.4337	2.6396	5.0502	5.0502	0.9650	3.0745	5.8332	3.0745	4.5114	4.5114	2.8088	2.5361	4.3468	2.5361	5.0343	5.0343		3.5744	6.1742	3.5744
H22	2.6396	4.4337	2.6396	1.9389	4.0558	4.0558	3.0745	5.8332	3.0745	0.9650	5.0502	5.0502	2.5361	4.3468	2.5361	2.8088	4.5114	4.5114	3.5744	6.1742	3.5744		5.0343	5.0343
H23	2.6396	2.6396	4.4337	4.0558	1.9389	4.0558	3.0745	3.0745	5.8332	5.0502	0.9650	5.0502	2.5361	2.5361	4.3468	4.5114	2.8088	4.5114	3.5744	3.5744	6.1742	5.0343		5.0343
H24	4.4337	2.6396	2.6396	4.0558	4.0558	1.9389	5.8332	3.0745	3.0745	5.0502	5.0502	0.9650	4.3468	2.5361	2.5361	4.5114	4.5114	2.8088	6.1742	3.5744	3.5744	5.0343	5.0343

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.279	C1	C4	O10	112.746
C1	C4	H16	107.969	C1	C5	C2	110.279
C1	C5	O11	112.746	C1	C5	H17	107.969
C1	O7	H19	108.666	C2	C5	O11	112.746
C2	C5	H17	107.969	C2	C6	C3	110.279
C2	C6	O12	112.746	C2	C6	H18	107.969
C2	O8	H20	108.666	C3	C4	O10	112.746
C3	C4	H16	107.969	C3	C6	O12	112.746
C3	C6	H18	107.969	C3	O9	H21	108.666
C4	C1	C5	110.279	C4	C1	O7	112.746
C4	C1	H13	107.969	C4	C3	C6	110.279
C4	C3	O9	112.746	C4	C3	H15	107.969
C4	O10	H22	108.666	C5	C1	O7	112.746
C5	C1	H13	107.969	C5	C2	C6	110.279
C5	C2	O8	112.746	C5	C2	H14	107.969
C5	O11	H23	108.666	C6	C2	O8	112.746
C6	C2	H14	107.969	C6	C3	O9	112.746
C6	C3	H15	107.969	C6	O12	H24	108.666
O7	C1	H13	104.766	O8	C2	H14	104.766
O9	C3	H15	104.766	O10	C4	H16	104.766
O11	C5	H17	104.766	O12	C6	H18	104.766

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.134
2	C	0.134
3	C	0.134
4	C	0.134
5	C	0.134
6	C	0.134
7	O	-0.549
8	O	-0.549
9	O	-0.549
10	O	-0.549
11	O	-0.549
12	O	-0.549
13	H	0.089
14	H	0.089
15	H	0.089
16	H	0.089
17	H	0.089
18	H	0.089
19	H	0.326
20	H	0.326
21	H	0.326
22	H	0.326
23	H	0.326
24	H	0.326

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	-83.646	0.000	0.000
y	0.000	-83.646	0.000
z	0.000	0.000	-55.805

Traceless
	x	y	z
x	-13.920	0.000	0.000
y	0.000	-13.920	0.000
z	0.000	0.000	27.841

Polar
3z²-r²	55.682
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	11.952	0.000	0.000
y	0.000	11.936	0.001
z	0.000	0.001	11.458

<r²> (average value of r²) Å²

<r²>	586.748
(<r²>)^1/2	24.223

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: M06-2X/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
	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/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)