CCCBDB calculation results Page

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

Energy calculated at G3

	hartrees
Energy at 0K	-686.772449
Energy at 298.15K	-686.758062
HF Energy	-683.295907
Nuclear repulsion energy	833.513650

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	4096	3859	0.00
2	A_1g	3186	3002	0.00
3	A_1g	1596	1504	0.00
4	A_1g	1454	1370	0.00
5	A_1g	1314	1238	0.00
6	A_1g	1106	1042	0.00
7	A_1g	477	449	0.00
8	A_1g	132	124	0.00
9	A_1u	1508	1421	0.00
10	A_1u	1136	1070	0.00
11	A_1u	355	334	0.00
12	A_1u	43i	40i	0.00
13	A_2g	1293	1218	0.00
14	A_2g	698	657	0.00
15	A_2g	47i	44i	0.00
16	A_2u	4094	3858	203.60
17	A_2u	3216	3030	248.70
18	A_2u	1586	1494	21.54
19	A_2u	1388	1308	0.05
20	A_2u	1257	1184	33.42
21	A_2u	623	587	0.14
22	A_2u	258	243	31.17
23	E_g	4094	3858	0.00
23	E_g	4094	3858	0.00
24	E_g	3187	3003	0.00
24	E_g	3187	3003	0.00
25	E_g	1574	1483	0.00
25	E_g	1574	1483	0.00
26	E_g	1547	1457	0.00
26	E_g	1547	1457	0.00
27	E_g	1307	1232	0.00
27	E_g	1307	1232	0.00
28	E_g	1274	1200	0.00
28	E_g	1274	1200	0.00
29	E_g	1115	1051	0.00
29	E_g	1115	1051	0.00
30	E_g	444	418	0.00
30	E_g	444	418	0.00
31	E_g	413	389	0.00
31	E_g	413	389	0.00
32	E_g	321	302	0.00
32	E_g	321	302	0.00
33	E_g	81	77	0.00
33	E_g	81	77	0.00
34	E_u	4095	3858	28.19
34	E_u	4095	3858	28.19
35	E_u	3174	2991	0.19
35	E_u	3174	2991	0.19
36	E_u	1580	1488	142.10
36	E_u	1580	1488	142.10
37	E_u	1494	1408	97.59
37	E_u	1494	1408	97.59
38	E_u	1318	1242	205.34
38	E_u	1318	1242	205.34
39	E_u	1258	1185	25.74
39	E_u	1258	1185	25.74
40	E_u	1091	1028	303.29
40	E_u	1091	1028	303.29
41	E_u	684	645	6.31
41	E_u	684	645	6.31
42	E_u	335	316	81.45
42	E_u	335	316	81.45
43	E_u	169	159	350.92
43	E_u	169	159	350.92
44	E_u	77	73	26.37
44	E_u	77	73	26.37

Unscaled Zero Point Vibrational Energy (zpe) 45972.7 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 43315.4 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 MP2=FULL/6-31G*

A	B	C
0.03279	0.03279	0.01715

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.258	0.726	0.245
C2	0.000	-1.452	0.245
C3	1.258	0.726	0.245
C4	0.000	1.452	-0.245
C5	-1.258	-0.726	-0.245
C6	1.258	-0.726	-0.245
O7	-2.449	1.414	-0.081
O8	0.000	-2.828	-0.081
O9	2.449	1.414	-0.081
O10	0.000	2.828	0.081
O11	-2.449	-1.414	0.081
O12	2.449	-1.414	0.081
H13	-1.246	0.719	1.346
H14	0.000	-1.439	1.346
H15	1.246	0.719	1.346
H16	0.000	1.439	-1.346
H17	-1.246	-0.719	-1.346
H18	1.246	-0.719	-1.346
H19	-2.516	1.452	-1.052
H20	0.000	-2.905	-1.052
H21	2.516	1.452	-1.052
H22	0.000	2.905	1.052
H23	-2.516	-1.452	1.052
H24	2.516	-1.452	1.052

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		2.5154	2.5154	1.5326	1.5326	2.9455	1.4137	3.7841	3.7841	2.4548	2.4548	4.2833	1.1016	2.7354	2.7354	2.1497	2.1497	3.3000	1.9471	4.0555	4.0555	2.6420	2.6420	4.4313
C2	2.5154		2.5154	2.9455	1.5326	1.5326	3.7841	1.4137	3.7841	4.2833	2.4548	2.4548	2.7354	1.1016	2.7354	3.3000	2.1497	2.1497	4.0555	1.9471	4.0555	4.4313	2.6420	2.6420
C3	2.5154	2.5154		1.5326	2.9455	1.5326	3.7841	3.7841	1.4137	2.4548	4.2833	2.4548	2.7354	2.7354	1.1016	2.1497	3.3000	2.1497	4.0555	4.0555	1.9471	2.6420	4.4313	2.6420
C4	1.5326	2.9455	1.5326		2.5154	2.5154	2.4548	4.2833	2.4548	1.4137	3.7841	3.7841	2.1497	3.3000	2.1497	1.1016	2.7354	2.7354	2.6420	4.4313	2.6420	1.9471	4.0555	4.0555
C5	1.5326	1.5326	2.9455	2.5154		2.5154	2.4548	2.4548	4.2833	3.7841	1.4137	3.7841	2.1497	2.1497	3.3000	2.7354	1.1016	2.7354	2.6420	2.6420	4.4313	4.0555	1.9471	4.0555
C6	2.9455	1.5326	1.5326	2.5154	2.5154		4.2833	2.4548	2.4548	3.7841	3.7841	1.4137	3.3000	2.1497	2.1497	2.7354	2.7354	1.1016	4.4313	2.6420	2.6420	4.0555	4.0555	1.9471
O7	1.4137	3.7841	3.7841	2.4548	2.4548	4.2833		4.8981	4.8981	2.8326	2.8326	5.6582	1.9917	4.0217	4.0217	2.7567	2.7567	4.4505	0.9738	5.0589	5.0589	3.0828	3.0828	5.8437
O8	3.7841	1.4137	3.7841	4.2833	2.4548	2.4548	4.8981		4.8981	5.6582	2.8326	2.8326	4.0217	1.9917	4.0217	4.4505	2.7567	2.7567	5.0589	0.9738	5.0589	5.8437	3.0828	3.0828
O9	3.7841	3.7841	1.4137	2.4548	4.2833	2.4548	4.8981	4.8981		2.8326	5.6582	2.8326	4.0217	4.0217	1.9917	2.7567	4.4505	2.7567	5.0589	5.0589	0.9738	3.0828	5.8437	3.0828
O10	2.4548	4.2833	2.4548	1.4137	3.7841	3.7841	2.8326	5.6582	2.8326		4.8981	4.8981	2.7567	4.4505	2.7567	1.9917	4.0217	4.0217	3.0828	5.8437	3.0828	0.9738	5.0589	5.0589
O11	2.4548	2.4548	4.2833	3.7841	1.4137	3.7841	2.8326	2.8326	5.6582	4.8981		4.8981	2.7567	2.7567	4.4505	4.0217	1.9917	4.0217	3.0828	3.0828	5.8437	5.0589	0.9738	5.0589
O12	4.2833	2.4548	2.4548	3.7841	3.7841	1.4137	5.6582	2.8326	2.8326	4.8981	4.8981		4.4505	2.7567	2.7567	4.0217	4.0217	1.9917	5.8437	3.0828	3.0828	5.0589	5.0589	0.9738
H13	1.1016	2.7354	2.7354	2.1497	2.1497	3.3000	1.9917	4.0217	4.0217	2.7567	2.7567	4.4505		2.4922	2.4922	3.0530	3.0530	3.9410	2.8107	4.5210	4.5210	2.5330	2.5330	4.3538
H14	2.7354	1.1016	2.7354	3.3000	2.1497	2.1497	4.0217	1.9917	4.0217	4.4505	2.7567	2.7567	2.4922		2.4922	3.9410	3.0530	3.0530	4.5210	2.8107	4.5210	4.3538	2.5330	2.5330
H15	2.7354	2.7354	1.1016	2.1497	3.3000	2.1497	4.0217	4.0217	1.9917	2.7567	4.4505	2.7567	2.4922	2.4922		3.0530	3.9410	3.0530	4.5210	4.5210	2.8107	2.5330	4.3538	2.5330
H16	2.1497	3.3000	2.1497	1.1016	2.7354	2.7354	2.7567	4.4505	2.7567	1.9917	4.0217	4.0217	3.0530	3.9410	3.0530		2.4922	2.4922	2.5330	4.3538	2.5330	2.8107	4.5210	4.5210
H17	2.1497	2.1497	3.3000	2.7354	1.1016	2.7354	2.7567	2.7567	4.4505	4.0217	1.9917	4.0217	3.0530	3.0530	3.9410	2.4922		2.4922	2.5330	2.5330	4.3538	4.5210	2.8107	4.5210
H18	3.3000	2.1497	2.1497	2.7354	2.7354	1.1016	4.4505	2.7567	2.7567	4.0217	4.0217	1.9917	3.9410	3.0530	3.0530	2.4922	2.4922		4.3538	2.5330	2.5330	4.5210	4.5210	2.8107
H19	1.9471	4.0555	4.0555	2.6420	2.6420	4.4313	0.9738	5.0589	5.0589	3.0828	3.0828	5.8437	2.8107	4.5210	4.5210	2.5330	2.5330	4.3538		5.0315	5.0315	3.5865	3.5865	6.1789
H20	4.0555	1.9471	4.0555	4.4313	2.6420	2.6420	5.0589	0.9738	5.0589	5.8437	3.0828	3.0828	4.5210	2.8107	4.5210	4.3538	2.5330	2.5330	5.0315		5.0315	6.1789	3.5865	3.5865
H21	4.0555	4.0555	1.9471	2.6420	4.4313	2.6420	5.0589	5.0589	0.9738	3.0828	5.8437	3.0828	4.5210	4.5210	2.8107	2.5330	4.3538	2.5330	5.0315	5.0315		3.5865	6.1789	3.5865
H22	2.6420	4.4313	2.6420	1.9471	4.0555	4.0555	3.0828	5.8437	3.0828	0.9738	5.0589	5.0589	2.5330	4.3538	2.5330	2.8107	4.5210	4.5210	3.5865	6.1789	3.5865		5.0315	5.0315
H23	2.6420	2.6420	4.4313	4.0555	1.9471	4.0555	3.0828	3.0828	5.8437	5.0589	0.9738	5.0589	2.5330	2.5330	4.3538	4.5210	2.8107	4.5210	3.5865	3.5865	6.1789	5.0315		5.0315
H24	4.4313	2.6420	2.6420	4.0555	4.0555	1.9471	5.8437	3.0828	3.0828	5.0589	5.0589	0.9738	4.3538	2.5330	2.5330	4.5210	4.5210	2.8107	6.1789	3.5865	3.5865	5.0315	5.0315

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.593	C1	C4	O10	112.457
C1	C4	H16	108.253	C1	C5	C2	110.593
C1	C5	O11	112.457	C1	C5	H17	108.253
C1	O7	H19	110.531	C2	C5	O11	112.457
C2	C5	H17	108.253	C2	C6	C3	110.593
C2	C6	O12	112.457	C2	C6	H18	108.253
C2	O8	H20	110.531	C3	C4	O10	112.457
C3	C4	H16	108.253	C3	C6	O12	112.457
C3	C6	H18	108.253	C3	O9	H21	110.531
C4	C1	C5	110.593	C4	C1	O7	112.457
C4	C1	H13	108.253	C4	C3	C6	110.593
C4	C3	O9	112.457	C4	C3	H15	108.253
C4	O10	H22	110.531	C5	C1	O7	112.457
C5	C1	H13	108.253	C5	C2	C6	110.593
C5	C2	O8	112.457	C5	C2	H14	108.253
C5	O11	H23	110.531	C6	C2	O8	112.457
C6	C2	H14	108.253	C6	C3	O9	112.457
C6	C3	H15	108.253	C6	O12	H24	110.531
O7	C1	H13	104.482	O8	C2	H14	104.482
O9	C3	H15	104.482	O10	C4	H16	104.482
O11	C5	H17	104.482	O12	C6	H18	104.482

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: G3

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: G3

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)