CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-686.934868
Energy at 298.15K
HF Energy	-686.934868
Nuclear repulsion energy	829.485504

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3877	3692	0.00
2	A_1g	3020	2875	0.00
3	A_1g	1440	1371	0.00
4	A_1g	1325	1261	0.00
5	A_1g	1239	1180	0.00
6	A_1g	1017	969	0.00
7	A_1g	456	434	0.00
8	A_1u	1347	1282	0.01
9	A_1u	1049	999	0.00
10	A_1u	317	302	0.08
11	A_1u	95i	90i	0.00
12	A_2g	1169	1113	0.00
13	A_2g	654	623	0.00
14	A_2g	117i	112i	0.00
15	A_2u	3875	3690	160.29
16	A_2u	3050	2904	173.01
17	A_2u	1439	1371	17.83
18	A_2u	1287	1225	0.10
19	A_2u	1157	1101	24.90
20	A_2u	586	558	0.23
21	A_2u	416	396	0.00
22	A_2u	416	396	0.00
23	A_2u	381	363	0.00
23	A_2u	381	363	0.00
24	A_2u	287	273	0.00
24	A_2u	286	272	0.00
25	A_2u	239	227	29.69
25	A_2u	127	121	0.00
26	E_g	3875	3690	0.00
26	E_g	3875	3690	0.00
27	E_g	3028	2883	0.00
27	E_g	3028	2883	0.00
28	E_g	1420	1352	0.00
28	E_g	1420	1352	0.00
29	E_g	1398	1331	0.00
29	E_g	1398	1331	0.00
30	E_g	1204	1146	0.00
30	E_g	1203	1146	0.00
31	E_g	1169	1113	0.00
31	E_g	1169	1113	0.00
32	E_g	1046	996	0.00
32	E_g	1046	996	0.00
33	E_g	32i	31i	0.00
33	E_g	34i	32i	0.00
34	E_u	3876	3690	42.61
34	E_u	3876	3690	42.07
35	E_u	3015	2871	3.06
35	E_u	3015	2871	2.87
36	E_u	1424	1356	106.49
36	E_u	1424	1356	106.02
37	E_u	1357	1292	42.34
37	E_u	1357	1292	43.23
38	E_u	1210	1152	241.58
38	E_u	1209	1152	241.11
39	E_u	1165	1109	0.03
39	E_u	1164	1109	0.05
40	E_u	1014	966	246.38
40	E_u	1014	966	248.24
41	E_u	640	610	2.55
41	E_u	640	609	2.64
42	E_u	313	298	63.29
42	E_u	313	298	63.26
43	E_u	129	123	315.80
43	E_u	129	122	314.98
44	E_u	69	66	46.81
44	E_u	69	66	47.45

Unscaled Zero Point Vibrational Energy (zpe) 42629.2 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 40591.5 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/6-31+G**

A	B	C
0.03290	0.03290	0.01721

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

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

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.260	0.728	0.247
C2	0.000	-1.455	0.247
C3	1.260	0.728	0.247
C4	0.000	1.455	-0.247
C5	-1.260	-0.728	-0.247
C6	1.260	-0.728	-0.247
O7	-2.442	1.410	-0.078
O8	0.000	-2.819	-0.078
O9	2.442	1.410	-0.078
O10	0.000	2.819	0.078
O11	-2.442	-1.410	0.078
O12	2.442	-1.410	0.078
H13	-1.244	0.718	1.350
H14	0.000	-1.436	1.350
H15	1.244	0.718	1.350
H16	0.000	1.436	-1.350
H17	-1.244	-0.718	-1.350
H18	1.244	-0.718	-1.350
H19	-2.537	1.465	-1.037
H20	0.000	-2.930	-1.037
H21	2.537	1.465	-1.037
H22	0.000	2.930	1.037
H23	-2.537	-1.465	1.037
H24	2.537	-1.465	1.037

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		2.5207	2.5207	1.5369	1.5369	2.9523	1.4022	3.7783	3.7783	2.4479	2.4479	4.2780	1.1031	2.7360	2.7360	2.1543	2.1543	3.3030	1.9552	4.0761	4.0761	2.6575	2.6575	4.4558
C2	2.5207		2.5207	2.9523	1.5369	1.5369	3.7783	1.4022	3.7783	4.2780	2.4479	2.4479	2.7360	1.1031	2.7360	3.3030	2.1543	2.1543	4.0761	1.9552	4.0761	4.4558	2.6575	2.6575
C3	2.5207	2.5207		1.5369	2.9523	1.5369	3.7783	3.7783	1.4022	2.4479	4.2780	2.4479	2.7360	2.7360	1.1031	2.1543	3.3030	2.1543	4.0761	4.0761	1.9552	2.6575	4.4558	2.6575
C4	1.5369	2.9523	1.5369		2.5207	2.5207	2.4479	4.2780	2.4479	1.4022	3.7783	3.7783	2.1543	3.3030	2.1543	1.1031	2.7360	2.7360	2.6575	4.4558	2.6575	1.9552	4.0761	4.0761
C5	1.5369	1.5369	2.9523	2.5207		2.5207	2.4479	2.4479	4.2780	3.7783	1.4022	3.7783	2.1543	2.1543	3.3030	2.7360	1.1031	2.7360	2.6575	2.6575	4.4558	4.0761	1.9552	4.0761
C6	2.9523	1.5369	1.5369	2.5207	2.5207		4.2780	2.4479	2.4479	3.7783	3.7783	1.4022	3.3030	2.1543	2.1543	2.7360	2.7360	1.1031	4.4558	2.6575	2.6575	4.0761	4.0761	1.9552
O7	1.4022	3.7783	3.7783	2.4479	2.4479	4.2780		4.8833	4.8833	2.8237	2.8237	5.6409	1.9881	4.0122	4.0122	2.7533	2.7533	4.4414	0.9652	5.0709	5.0709	3.0846	3.0846	5.8564
O8	3.7783	1.4022	3.7783	4.2780	2.4479	2.4479	4.8833		4.8833	5.6409	2.8237	2.8237	4.0122	1.9881	4.0122	4.4414	2.7533	2.7533	5.0709	0.9652	5.0709	5.8564	3.0846	3.0846
O9	3.7783	3.7783	1.4022	2.4479	4.2780	2.4479	4.8833	4.8833		2.8237	5.6409	2.8237	4.0122	4.0122	1.9881	2.7533	4.4414	2.7533	5.0709	5.0709	0.9652	3.0846	5.8564	3.0846
O10	2.4479	4.2780	2.4479	1.4022	3.7783	3.7783	2.8237	5.6409	2.8237		4.8833	4.8833	2.7533	4.4414	2.7533	1.9881	4.0122	4.0122	3.0846	5.8564	3.0846	0.9652	5.0709	5.0709
O11	2.4479	2.4479	4.2780	3.7783	1.4022	3.7783	2.8237	2.8237	5.6409	4.8833		4.8833	2.7533	2.7533	4.4414	4.0122	1.9881	4.0122	3.0846	3.0846	5.8564	5.0709	0.9652	5.0709
O12	4.2780	2.4479	2.4479	3.7783	3.7783	1.4022	5.6409	2.8237	2.8237	4.8833	4.8833		4.4414	2.7533	2.7533	4.0122	4.0122	1.9881	5.8564	3.0846	3.0846	5.0709	5.0709	0.9652
H13	1.1031	2.7360	2.7360	2.1543	2.1543	3.3030	1.9881	4.0122	4.0122	2.7533	2.7533	4.4414		2.4871	2.4871	3.0581	3.0581	3.9417	2.8157	4.5332	4.5332	2.5569	2.5569	4.3771
H14	2.7360	1.1031	2.7360	3.3030	2.1543	2.1543	4.0122	1.9881	4.0122	4.4414	2.7533	2.7533	2.4871		2.4871	3.9417	3.0581	3.0581	4.5332	2.8157	4.5332	4.3771	2.5569	2.5569
H15	2.7360	2.7360	1.1031	2.1543	3.3030	2.1543	4.0122	4.0122	1.9881	2.7533	4.4414	2.7533	2.4871	2.4871		3.0581	3.9417	3.0581	4.5332	4.5332	2.8157	2.5569	4.3771	2.5569
H16	2.1543	3.3030	2.1543	1.1031	2.7360	2.7360	2.7533	4.4414	2.7533	1.9881	4.0122	4.0122	3.0581	3.9417	3.0581		2.4871	2.4871	2.5569	4.3771	2.5569	2.8157	4.5332	4.5332
H17	2.1543	2.1543	3.3030	2.7360	1.1031	2.7360	2.7533	2.7533	4.4414	4.0122	1.9881	4.0122	3.0581	3.0581	3.9417	2.4871		2.4871	2.5569	2.5569	4.3771	4.5332	2.8157	4.5332
H18	3.3030	2.1543	2.1543	2.7360	2.7360	1.1031	4.4414	2.7533	2.7533	4.0122	4.0122	1.9881	3.9417	3.0581	3.0581	2.4871	2.4871		4.3771	2.5569	2.5569	4.5332	4.5332	2.8157
H19	1.9552	4.0761	4.0761	2.6575	2.6575	4.4558	0.9652	5.0709	5.0709	3.0846	3.0846	5.8564	2.8157	4.5332	4.5332	2.5569	2.5569	4.3771		5.0749	5.0749	3.5893	3.5893	6.2159
H20	4.0761	1.9552	4.0761	4.4558	2.6575	2.6575	5.0709	0.9652	5.0709	5.8564	3.0846	3.0846	4.5332	2.8157	4.5332	4.3771	2.5569	2.5569	5.0749		5.0749	6.2159	3.5893	3.5893
H21	4.0761	4.0761	1.9552	2.6575	4.4558	2.6575	5.0709	5.0709	0.9652	3.0846	5.8564	3.0846	4.5332	4.5332	2.8157	2.5569	4.3771	2.5569	5.0749	5.0749		3.5893	6.2159	3.5893
H22	2.6575	4.4558	2.6575	1.9552	4.0761	4.0761	3.0846	5.8564	3.0846	0.9652	5.0709	5.0709	2.5569	4.3771	2.5569	2.8157	4.5332	4.5332	3.5893	6.2159	3.5893		5.0749	5.0749
H23	2.6575	2.6575	4.4558	4.0761	1.9552	4.0761	3.0846	3.0846	5.8564	5.0709	0.9652	5.0709	2.5569	2.5569	4.3771	4.5332	2.8157	4.5332	3.5893	3.5893	6.2159	5.0749		5.0749
H24	4.4558	2.6575	2.6575	4.0761	4.0761	1.9552	5.8564	3.0846	3.0846	5.0709	5.0709	0.9652	4.3771	2.5569	2.5569	4.5332	4.5332	2.8157	6.2159	3.5893	3.5893	5.0749	5.0749

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.175	C1	C4	O10	112.709
C1	C4	H16	108.251	C1	C5	C2	110.175
C1	C5	O11	112.709	C1	C5	H17	108.251
C1	O7	H19	109.980	C2	C5	O11	112.709
C2	C5	H17	108.251	C2	C6	C3	110.175
C2	C6	O12	112.709	C2	C6	H18	108.251
C2	O8	H20	109.980	C3	C4	O10	112.709
C3	C4	H16	108.251	C3	C6	O12	112.709
C3	C6	H18	108.251	C3	O9	H21	109.980
C4	C1	C5	110.175	C4	C1	O7	112.709
C4	C1	H13	108.251	C4	C3	C6	110.175
C4	C3	O9	112.709	C4	C3	H15	108.251
C4	O10	H22	109.980	C5	C1	O7	112.709
C5	C1	H13	108.251	C5	C2	C6	110.175
C5	C2	O8	112.709	C5	C2	H14	108.251
C5	O11	H23	109.980	C6	C2	O8	112.709
C6	C2	H14	108.251	C6	C3	O9	112.709
C6	C3	H15	108.251	C6	O12	H24	109.980
O7	C1	H13	104.406	O8	C2	H14	104.407
O9	C3	H15	104.406	O10	C4	H16	104.407
O11	C5	H17	104.406	O12	C6	H18	104.406

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.062
2	C	-0.062
3	C	-0.062
4	C	-0.062
5	C	-0.062
6	C	-0.062
7	O	-0.453
8	O	-0.453
9	O	-0.453
10	O	-0.453
11	O	-0.453
12	O	-0.453
13	H	0.149
14	H	0.149
15	H	0.149
16	H	0.149
17	H	0.149
18	H	0.149
19	H	0.366
20	H	0.366
21	H	0.366
22	H	0.366
23	H	0.366
24	H	0.366

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	-87.220	0.000	0.000
y	0.000	-87.220	0.000
z	0.000	0.000	-56.636

Traceless
	x	y	z
x	-15.292	0.000	0.000
y	0.000	-15.292	0.000
z	0.000	0.000	30.584

Polar
3z²-r²	61.167
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	14.198	0.000	0.000
y	0.000	14.184	0.001
z	0.000	0.001	12.418

<r²> (average value of r²) Å²

<r²>	589.652
(<r²>)^1/2	24.283

All results from a given calculation for C₆H₁₂O₆ (Inositol)

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

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/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)