CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G*

	hartrees
Energy at 0K	-680.825539
Energy at 298.15K
HF Energy	-679.496761
Nuclear repulsion energy	813.620479

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 QCISD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3470	3335	0.00
2	A_1g	3007	2890	0.00
3	A_1g	1444	1388	0.00
4	A_1g	1382	1329	0.00
5	A_1g	1145	1101	0.00
6	A_1g	1004	965	0.00
7	A_1g	429	413	0.00
8	A_1g	123	118	0.00
9	A_1u	1372	1319	0.00
10	A_1u	1012	972	0.00
11	A_1u	311	299	0.00
12	A_2g	1222	1175	0.00
13	A_2g	618	594	0.00
14	A_2g	125	120	0.00
15	A_2g	73i	70i	0.00
16	A_2u	3470	3335	0.01
17	A_2u	3040	2922	115.55
18	A_2u	1455	1399	53.76
19	A_2u	1324	1272	0.65
20	A_2u	1094	1051	24.84
21	A_2u	562	540	0.09
22	A_2u	217	208	28.75
23	E_g	3470	3335	0.00
23	E_g	3470	3335	0.00
24	E_g	3015	2898	0.00
24	E_g	3015	2898	0.00
25	E_g	1444	1388	0.00
25	E_g	1444	1388	0.00
26	E_g	1411	1356	0.00
26	E_g	1411	1356	0.00
27	E_g	1254	1206	0.00
27	E_g	1254	1206	0.00
28	E_g	1107	1064	0.00
28	E_g	1107	1064	0.00
29	E_g	963	926	0.00
29	E_g	963	926	0.00
30	E_g	395	380	0.00
30	E_g	395	380	0.00
31	E_g	372	358	0.00
31	E_g	372	358	0.00
32	E_g	293	281	0.00
32	E_g	293	281	0.00
33	E_g	110	106	0.00
33	E_g	110	106	0.00
34	E_u	3469	3334	8.46
34	E_u	3469	3334	8.46
35	E_u	3001	2884	0.05
35	E_u	3001	2884	0.05
36	E_u	1426	1371	87.96
36	E_u	1426	1371	88.03
37	E_u	1411	1356	46.81
37	E_u	1411	1356	46.83
38	E_u	1226	1178	72.76
38	E_u	1226	1178	72.69
39	E_u	1118	1075	52.21
39	E_u	1118	1075	52.22
40	E_u	943	906	207.34
40	E_u	943	906	207.23
41	E_u	618	594	6.45
41	E_u	618	594	6.43
42	E_u	283	272	106.14
42	E_u	283	272	106.01
43	E_u	183	176	330.54
43	E_u	183	176	330.54
44	E_u	76	73	12.37
44	E_u	76	73	12.56

Unscaled Zero Point Vibrational Energy (zpe) 41463.0 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 39850.1 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 QCISD/3-21G*

A	B	C
0.03169	0.03169	0.01655

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

Geometric Data calculated at QCISD/3-21G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.264	0.730	0.260
C2	0.000	-1.459	0.260
C3	1.264	0.730	0.260
C4	0.000	1.459	-0.260
C5	-1.264	-0.730	-0.260
C6	1.264	-0.730	-0.260
O7	-2.499	1.443	-0.040
O8	0.000	-2.886	-0.040
O9	2.499	1.443	-0.040
O10	0.000	2.886	0.040
O11	-2.499	-1.443	0.040
O12	2.499	-1.443	0.040
H13	-1.231	0.711	1.362
H14	0.000	-1.421	1.362
H15	1.231	0.711	1.362
H16	0.000	1.421	-1.362
H17	-1.231	-0.711	-1.362
H18	1.231	-0.711	-1.362
H19	-2.586	1.493	-1.030
H20	0.000	-2.986	-1.030
H21	2.586	1.493	-1.030
H22	0.000	2.986	1.030
H23	-2.586	-1.493	1.030
H24	2.586	-1.493	1.030

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		2.5271	2.5271	1.5487	1.5487	2.9639	1.4582	3.8417	3.8416	2.5090	2.5090	4.3506	1.1033	2.7272	2.7272	2.1694	2.1694	3.3056	1.9986	4.1308	4.1308	2.6983	2.6983	4.5111
C2	2.5271		2.5271	2.9639	1.5487	1.5487	3.8416	1.4582	3.8416	4.3506	2.5090	2.5090	2.7272	1.1033	2.7272	3.3056	2.1694	2.1694	4.1308	1.9986	4.1308	4.5111	2.6983	2.6983
C3	2.5271	2.5271		1.5487	2.9639	1.5487	3.8416	3.8417	1.4582	2.5090	4.3506	2.5090	2.7272	2.7272	1.1033	2.1694	3.3056	2.1694	4.1308	4.1308	1.9986	2.6983	4.5111	2.6983
C4	1.5487	2.9639	1.5487		2.5271	2.5271	2.5090	4.3506	2.5090	1.4582	3.8416	3.8416	2.1694	3.3056	2.1694	1.1033	2.7272	2.7272	2.6983	4.5111	2.6983	1.9986	4.1308	4.1308
C5	1.5487	1.5487	2.9639	2.5271		2.5271	2.5090	2.5090	4.3506	3.8417	1.4582	3.8416	2.1694	2.1694	3.3056	2.7272	1.1033	2.7272	2.6983	2.6983	4.5111	4.1308	1.9986	4.1308
C6	2.9639	1.5487	1.5487	2.5271	2.5271		4.3506	2.5090	2.5090	3.8417	3.8416	1.4582	3.3056	2.1694	2.1694	2.7272	2.7272	1.1033	4.5111	2.6983	2.6983	4.1308	4.1308	1.9986
O7	1.4582	3.8416	3.8416	2.5090	2.5090	4.3506		4.9987	4.9987	2.8871	2.8871	5.7726	2.0280	4.0518	4.0518	2.8277	2.8277	4.5056	0.9948	5.1809	5.1809	3.1260	3.1260	5.9686
O8	3.8417	1.4582	3.8417	4.3506	2.5090	2.5090	4.9987		4.9987	5.7726	2.8871	2.8871	4.0518	2.0280	4.0518	4.5056	2.8277	2.8277	5.1809	0.9948	5.1809	5.9686	3.1260	3.1260
O9	3.8416	3.8416	1.4582	2.5090	4.3506	2.5090	4.9987	4.9987		2.8871	5.7726	2.8871	4.0518	4.0518	2.0280	2.8277	4.5056	2.8277	5.1809	5.1809	0.9948	3.1260	5.9686	3.1260
O10	2.5090	4.3506	2.5090	1.4582	3.8417	3.8417	2.8871	5.7726	2.8871		4.9987	4.9987	2.8277	4.5056	2.8277	2.0280	4.0518	4.0518	3.1260	5.9686	3.1260	0.9948	5.1809	5.1809
O11	2.5090	2.5090	4.3506	3.8416	1.4582	3.8416	2.8871	2.8871	5.7726	4.9987		4.9987	2.8277	2.8277	4.5056	4.0518	2.0280	4.0518	3.1260	3.1260	5.9686	5.1809	0.9948	5.1809
O12	4.3506	2.5090	2.5090	3.8416	3.8416	1.4582	5.7726	2.8871	2.8871	4.9987	4.9987		4.5056	2.8277	2.8277	4.0518	4.0518	2.0280	5.9686	3.1260	3.1260	5.1809	5.1809	0.9948
H13	1.1033	2.7272	2.7272	2.1694	2.1694	3.3056	2.0280	4.0518	4.0518	2.8277	2.8277	4.5056		2.4615	2.4615	3.0732	3.0732	3.9374	2.8585	4.5718	4.5718	2.6082	2.6082	4.4196
H14	2.7272	1.1033	2.7272	3.3056	2.1694	2.1694	4.0518	2.0280	4.0518	4.5056	2.8277	2.8277	2.4615		2.4615	3.9374	3.0732	3.0732	4.5718	2.8585	4.5718	4.4196	2.6082	2.6082
H15	2.7272	2.7272	1.1033	2.1694	3.3056	2.1694	4.0518	4.0518	2.0280	2.8277	4.5056	2.8277	2.4615	2.4615		3.0732	3.9374	3.0732	4.5718	4.5718	2.8585	2.6082	4.4196	2.6082
H16	2.1694	3.3056	2.1694	1.1033	2.7272	2.7272	2.8277	4.5056	2.8277	2.0280	4.0518	4.0518	3.0732	3.9374	3.0732		2.4615	2.4615	2.6082	4.4196	2.6082	2.8585	4.5718	4.5718
H17	2.1694	2.1694	3.3056	2.7272	1.1033	2.7272	2.8277	2.8277	4.5056	4.0518	2.0280	4.0518	3.0732	3.0732	3.9374	2.4615		2.4615	2.6082	2.6082	4.4196	4.5718	2.8585	4.5718
H18	3.3056	2.1694	2.1694	2.7272	2.7272	1.1033	4.5056	2.8277	2.8277	4.0518	4.0518	2.0280	3.9374	3.0732	3.0732	2.4615	2.4615		4.4196	2.6082	2.6082	4.5718	4.5718	2.8585
H19	1.9986	4.1308	4.1308	2.6983	2.6983	4.5111	0.9948	5.1809	5.1809	3.1260	3.1260	5.9686	2.8585	4.5718	4.5718	2.6082	2.6082	4.4196		5.1717	5.1717	3.6273	3.6273	6.3170
H20	4.1308	1.9986	4.1308	4.5111	2.6983	2.6983	5.1809	0.9948	5.1809	5.9686	3.1260	3.1260	4.5718	2.8585	4.5718	4.4196	2.6082	2.6082	5.1717		5.1717	6.3170	3.6273	3.6273
H21	4.1308	4.1308	1.9986	2.6983	4.5111	2.6983	5.1809	5.1809	0.9948	3.1260	5.9686	3.1260	4.5718	4.5718	2.8585	2.6082	4.4196	2.6082	5.1717	5.1717		3.6273	6.3170	3.6273
H22	2.6983	4.5111	2.6983	1.9986	4.1308	4.1308	3.1260	5.9686	3.1260	0.9948	5.1809	5.1809	2.6082	4.4196	2.6082	2.8585	4.5718	4.5718	3.6273	6.3170	3.6273		5.1717	5.1717
H23	2.6983	2.6983	4.5111	4.1308	1.9986	4.1308	3.1260	3.1260	5.9686	5.1809	0.9948	5.1809	2.6082	2.6082	4.4196	4.5718	2.8585	4.5718	3.6273	3.6273	6.3170	5.1717		5.1717
H24	4.5111	2.6983	2.6983	4.1308	4.1308	1.9986	5.9686	3.1260	3.1260	5.1809	5.1809	0.9948	4.4196	2.6082	2.6082	4.5718	4.5718	2.8585	6.3170	3.6273	3.6273	5.1717	5.1717

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.343	C1	C4	O10	113.079
C1	C4	H16	108.607	C1	C5	C2	109.343
C1	C5	O11	113.079	C1	C5	H17	108.607
C1	O7	H19	107.628	C2	C5	O11	113.079
C2	C5	H17	108.607	C2	C6	C3	109.343
C2	C6	O12	113.079	C2	C6	H18	108.607
C2	O8	H20	107.628	C3	C4	O10	113.079
C3	C4	H16	108.607	C3	C6	O12	113.079
C3	C6	H18	108.607	C3	O9	H21	107.628
C4	C1	C5	109.343	C4	C1	O7	113.079
C4	C1	H13	108.607	C4	C3	C6	109.343
C4	C3	O9	113.079	C4	C3	H15	108.607
C4	O10	H22	107.628	C5	C1	O7	113.079
C5	C1	H13	108.607	C5	C2	C6	109.343
C5	C2	O8	113.079	C5	C2	H14	108.607
C5	O11	H23	107.628	C6	C2	O8	113.079
C6	C2	H14	108.607	C6	C3	O9	113.079
C6	C3	H15	108.607	C6	O12	H24	107.628
O7	C1	H13	103.832	O8	C2	H14	103.832
O9	C3	H15	103.832	O10	C4	H16	103.832
O11	C5	H17	103.832	O12	C6	H18	103.832

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)