CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-683.162473
Energy at 298.15K
HF Energy	-683.162473
Nuclear repulsion energy	823.772760

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	4058	3652	0.00
2	A_1g	3255	2929	0.00
3	A_1g	1567	1411	0.00
4	A_1g	1416	1275	0.00
5	A_1g	1281	1153	0.00
6	A_1g	1092	983	0.00
7	A_1g	466	419	0.00
8	A_1g	124	111	0.00
9	A_1u	1511	1360	0.00
10	A_1u	1149	1034	0.00
11	A_1u	357	321	0.00
12	A_1u	71	64	0.00
13	A_2g	1325	1192	0.00
14	A_2g	677	609	0.00
15	A_2g	245i	220i	0.00
16	A_2u	4057	3651	152.85
17	A_2u	3281	2953	221.42
18	A_2u	1566	1409	15.81
19	A_2u	1352	1217	0.24
20	A_2u	1204	1083	25.94
21	A_2u	605	544	0.05
22	A_2u	254	229	39.82
23	E_g	4056	3650	0.00
23	E_g	4056	3650	0.00
24	E_g	3256	2930	0.00
24	E_g	3256	2930	0.00
25	E_g	1549	1394	0.00
25	E_g	1549	1394	0.00
26	E_g	1539	1385	0.00
26	E_g	1539	1385	0.00
27	E_g	1288	1159	0.00
27	E_g	1288	1159	0.00
28	E_g	1245	1121	0.00
28	E_g	1245	1121	0.00
29	E_g	1080	972	0.00
29	E_g	1080	972	0.00
30	E_g	437	393	0.00
30	E_g	437	393	0.00
31	E_g	405	364	0.00
31	E_g	405	364	0.00
32	E_g	321	289	0.00
32	E_g	321	289	0.00
33	E_g	48	43	0.00
33	E_g	48	43	0.00
34	E_u	4057	3651	59.42
34	E_u	4057	3651	59.42
35	E_u	3245	2920	4.45
35	E_u	3245	2920	4.45
36	E_u	1542	1388	43.96
36	E_u	1542	1388	43.96
37	E_u	1487	1338	52.72
37	E_u	1487	1338	52.72
38	E_u	1296	1167	241.52
38	E_u	1296	1167	241.52
39	E_u	1241	1117	13.92
39	E_u	1241	1117	13.92
40	E_u	1049	944	384.21
40	E_u	1049	944	384.21
41	E_u	674	606	4.72
41	E_u	674	606	4.72
42	E_u	319	287	69.13
42	E_u	319	287	69.13
43	E_u	83	75	25.29
43	E_u	83	75	25.29
44	E_u	86i	77i	556.48
44	E_u	86i	77i	556.48

Unscaled Zero Point Vibrational Energy (zpe) 45339.9 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 40801.4 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 HF/LANL2DZ

A	B	C
0.03243	0.03243	0.01693

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

Geometric Data calculated at HF/LANL2DZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.261	0.728	0.252
C2	0.000	-1.457	0.252
C3	1.261	0.728	0.252
C4	0.000	1.457	-0.252
C5	-1.261	-0.728	-0.252
C6	1.261	-0.728	-0.252
O7	-2.460	1.420	-0.078
O8	0.000	-2.840	-0.078
O9	2.460	1.420	-0.078
O10	0.000	2.840	0.078
O11	-2.460	-1.420	0.078
O12	2.460	-1.420	0.078
H13	-1.260	0.727	1.336
H14	0.000	-1.455	1.336
H15	1.260	0.727	1.336
H16	0.000	1.455	-1.336
H17	-1.260	-0.727	-1.336
H18	1.260	-0.727	-1.336
H19	-2.627	1.517	-1.011
H20	0.000	-3.033	-1.011
H21	2.627	1.517	-1.011
H22	0.000	3.033	1.011
H23	-2.627	-1.517	1.011
H24	2.627	-1.517	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		2.5230	2.5230	1.5415	1.5415	2.9567	1.4226	3.7995	3.7995	2.4663	2.4663	4.3006	1.0838	2.7445	2.7445	2.1546	2.1546	3.3166	2.0206	4.1638	4.1638	2.7350	2.7350	4.5536
C2	2.5230		2.5230	2.9567	1.5415	1.5415	3.7995	1.4226	3.7995	4.3006	2.4663	2.4663	2.7445	1.0838	2.7445	3.3166	2.1546	2.1546	4.1638	2.0206	4.1638	4.5536	2.7350	2.7350
C3	2.5230	2.5230		1.5415	2.9567	1.5415	3.7995	3.7995	1.4226	2.4663	4.3006	2.4663	2.7445	2.7445	1.0838	2.1546	3.3166	2.1546	4.1638	4.1638	2.0206	2.7350	4.5536	2.7350
C4	1.5415	2.9567	1.5415		2.5230	2.5230	2.4663	4.3006	2.4663	1.4226	3.7995	3.7995	2.1546	3.3166	2.1546	1.0838	2.7445	2.7445	2.7350	4.5536	2.7350	2.0206	4.1638	4.1638
C5	1.5415	1.5415	2.9567	2.5230		2.5230	2.4663	2.4663	4.3006	3.7995	1.4226	3.7995	2.1546	2.1546	3.3166	2.7445	1.0838	2.7445	2.7350	2.7350	4.5536	4.1638	2.0206	4.1638
C6	2.9567	1.5415	1.5415	2.5230	2.5230		4.3006	2.4663	2.4663	3.7995	3.7995	1.4226	3.3166	2.1546	2.1546	2.7445	2.7445	1.0838	4.5536	2.7350	2.7350	4.1638	4.1638	2.0206
O7	1.4226	3.7995	3.7995	2.4663	2.4663	4.3006		4.9197	4.9197	2.8447	2.8447	5.6829	1.9797	4.0394	4.0394	2.7632	2.7632	4.4757	0.9532	5.1725	5.1725	3.1368	3.1368	5.9738
O8	3.7995	1.4226	3.7995	4.3006	2.4663	2.4663	4.9197		4.9197	5.6829	2.8447	2.8447	4.0394	1.9797	4.0394	4.4757	2.7632	2.7632	5.1725	0.9532	5.1725	5.9738	3.1368	3.1368
O9	3.7995	3.7995	1.4226	2.4663	4.3006	2.4663	4.9197	4.9197		2.8447	5.6829	2.8447	4.0394	4.0394	1.9797	2.7632	4.4757	2.7632	5.1725	5.1725	0.9532	3.1368	5.9738	3.1368
O10	2.4663	4.3006	2.4663	1.4226	3.7995	3.7995	2.8447	5.6829	2.8447		4.9197	4.9197	2.7632	4.4757	2.7632	1.9797	4.0394	4.0394	3.1368	5.9738	3.1368	0.9532	5.1725	5.1725
O11	2.4663	2.4663	4.3006	3.7995	1.4226	3.7995	2.8447	2.8447	5.6829	4.9197		4.9197	2.7632	2.7632	4.4757	4.0394	1.9797	4.0394	3.1368	3.1368	5.9738	5.1725	0.9532	5.1725
O12	4.3006	2.4663	2.4663	3.7995	3.7995	1.4226	5.6829	2.8447	2.8447	4.9197	4.9197		4.4757	2.7632	2.7632	4.0394	4.0394	1.9797	5.9738	3.1368	3.1368	5.1725	5.1725	0.9532
H13	1.0838	2.7445	2.7445	2.1546	2.1546	3.3166	1.9797	4.0394	4.0394	2.7632	2.7632	4.4757		2.5199	2.5199	3.0426	3.0426	3.9506	2.8288	4.6088	4.6088	2.6475	2.6475	4.4998
H14	2.7445	1.0838	2.7445	3.3166	2.1546	2.1546	4.0394	1.9797	4.0394	4.4757	2.7632	2.7632	2.5199		2.5199	3.9506	3.0426	3.0426	4.6088	2.8288	4.6088	4.4998	2.6475	2.6475
H15	2.7445	2.7445	1.0838	2.1546	3.3166	2.1546	4.0394	4.0394	1.9797	2.7632	4.4757	2.7632	2.5199	2.5199		3.0426	3.9506	3.0426	4.6088	4.6088	2.8288	2.6475	4.4998	2.6475
H16	2.1546	3.3166	2.1546	1.0838	2.7445	2.7445	2.7632	4.4757	2.7632	1.9797	4.0394	4.0394	3.0426	3.9506	3.0426		2.5199	2.5199	2.6475	4.4998	2.6475	2.8288	4.6088	4.6088
H17	2.1546	2.1546	3.3166	2.7445	1.0838	2.7445	2.7632	2.7632	4.4757	4.0394	1.9797	4.0394	3.0426	3.0426	3.9506	2.5199		2.5199	2.6475	2.6475	4.4998	4.6088	2.8288	4.6088
H18	3.3166	2.1546	2.1546	2.7445	2.7445	1.0838	4.4757	2.7632	2.7632	4.0394	4.0394	1.9797	3.9506	3.0426	3.0426	2.5199	2.5199		4.4998	2.6475	2.6475	4.6088	4.6088	2.8288
H19	2.0206	4.1638	4.1638	2.7350	2.7350	4.5536	0.9532	5.1725	5.1725	3.1368	3.1368	5.9738	2.8288	4.6088	4.6088	2.6475	2.6475	4.4998		5.2537	5.2537	3.6459	3.6459	6.3948
H20	4.1638	2.0206	4.1638	4.5536	2.7350	2.7350	5.1725	0.9532	5.1725	5.9738	3.1368	3.1368	4.6088	2.8288	4.6088	4.4998	2.6475	2.6475	5.2537		5.2537	6.3948	3.6459	3.6459
H21	4.1638	4.1638	2.0206	2.7350	4.5536	2.7350	5.1725	5.1725	0.9532	3.1368	5.9738	3.1368	4.6088	4.6088	2.8288	2.6475	4.4998	2.6475	5.2537	5.2537		3.6459	6.3948	3.6459
H22	2.7350	4.5536	2.7350	2.0206	4.1638	4.1638	3.1368	5.9738	3.1368	0.9532	5.1725	5.1725	2.6475	4.4998	2.6475	2.8288	4.6088	4.6088	3.6459	6.3948	3.6459		5.2537	5.2537
H23	2.7350	2.7350	4.5536	4.1638	2.0206	4.1638	3.1368	3.1368	5.9738	5.1725	0.9532	5.1725	2.6475	2.6475	4.4998	4.6088	2.8288	4.6088	3.6459	3.6459	6.3948	5.2537		5.2537
H24	4.5536	2.7350	2.7350	4.1638	4.1638	2.0206	5.9738	3.1368	3.1368	5.1725	5.1725	0.9532	4.4998	2.6475	2.6475	4.6088	4.6088	2.8288	6.3948	3.6459	3.6459	5.2537	5.2537

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.836	C1	C4	O10	112.556
C1	C4	H16	109.057	C1	C5	C2	109.836
C1	C5	O11	112.556	C1	C5	H17	109.057
C1	O7	H19	115.092	C2	C5	O11	112.556
C2	C5	H17	109.057	C2	C6	C3	109.836
C2	C6	O12	112.556	C2	C6	H18	109.057
C2	O8	H20	115.092	C3	C4	O10	112.556
C3	C4	H16	109.057	C3	C6	O12	112.556
C3	C6	H18	109.057	C3	O9	H21	115.092
C4	C1	C5	109.836	C4	C1	O7	112.556
C4	C1	H13	109.057	C4	C3	C6	109.836
C4	C3	O9	112.556	C4	C3	H15	109.057
C4	O10	H22	115.092	C5	C1	O7	112.556
C5	C1	H13	109.057	C5	C2	C6	109.836
C5	C2	O8	112.556	C5	C2	H14	109.057
C5	O11	H23	115.092	C6	C2	O8	112.556
C6	C2	H14	109.057	C6	C3	O9	112.556
C6	C3	H15	109.057	C6	O12	H24	115.092
O7	C1	H13	103.516	O8	C2	H14	103.516
O9	C3	H15	103.516	O10	C4	H16	103.516
O11	C5	H17	103.516	O12	C6	H18	103.516

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.041
2	C	0.041
3	C	0.041
4	C	0.041
5	C	0.041
6	C	0.041
7	O	-0.609
8	O	-0.609
9	O	-0.609
10	O	-0.609
11	O	-0.609
12	O	-0.609
13	H	0.178
14	H	0.178
15	H	0.178
16	H	0.178
17	H	0.178
18	H	0.178
19	H	0.390
20	H	0.390
21	H	0.390
22	H	0.390
23	H	0.390
24	H	0.390

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	-91.375	0.000	0.000
y	0.000	-91.375	0.000
z	0.000	0.000	-55.201

Traceless
	x	y	z
x	-18.087	0.000	0.000
y	0.000	-18.087	0.000
z	0.000	0.000	36.174

Polar
3z²-r²	72.348
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	10.724	0.000	0.000
y	0.000	10.724	0.000
z	0.000	0.000	10.070

<r²> (average value of r²) Å²

<r²>	600.515
(<r²>)^1/2	24.505

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: HF/LANL2DZ

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: HF/LANL2DZ

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)