CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G*

	hartrees
Energy at 0K	-682.564825
Energy at 298.15K
HF Energy	-682.564825
Nuclear repulsion energy	814.204676

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 PBEPBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3350	3194	0.00
2	A_1g	2943	2806	0.00
3	A_1g	1394	1329	0.00
4	A_1g	1338	1275	0.00
5	A_1g	1122	1070	0.00
6	A_1g	967	922	0.00
7	A_1g	424	404	0.00
8	A_1g	125	119	0.00
9	A_1u	1297	1237	0.00
10	A_1u	956	912	0.00
11	A_1u	289	276	0.00
12	A_1u	65	62	0.00
13	A_2g	1170	1116	0.00
14	A_2g	598	570	0.00
15	A_2g	113i	108i	0.00
16	A_2u	3350	3194	1.01
17	A_2u	2979	2841	131.65
18	A_2u	1404	1339	56.11
19	A_2u	1279	1219	0.01
20	A_2u	1053	1004	22.68
21	A_2u	551	525	0.11
22	A_2u	212	202	21.20
23	E_g	3349	3194	0.00
23	E_g	3349	3194	0.00
24	E_g	2953	2815	0.00
24	E_g	2953	2815	0.00
25	E_g	1394	1329	0.00
25	E_g	1394	1329	0.00
26	E_g	1339	1276	0.00
26	E_g	1339	1276	0.00
27	E_g	1215	1158	0.00
27	E_g	1215	1158	0.00
28	E_g	1055	1006	0.00
28	E_g	1055	1006	0.00
29	E_g	942	898	0.00
29	E_g	942	898	0.00
30	E_g	393	374	0.00
30	E_g	393	374	0.00
31	E_g	355	338	0.00
31	E_g	355	338	0.00
32	E_g	275	263	0.00
32	E_g	275	263	0.00
33	E_g	47	45	0.00
33	E_g	47	45	0.00
34	E_u	3349	3193	7.60
34	E_u	3349	3193	7.60
35	E_u	2937	2800	0.12
35	E_u	2937	2800	0.12
36	E_u	1373	1310	103.79
36	E_u	1373	1310	103.79
37	E_u	1355	1292	26.55
37	E_u	1355	1292	26.55
38	E_u	1181	1126	59.67
38	E_u	1181	1126	59.67
39	E_u	1082	1031	105.91
39	E_u	1082	1031	105.91
40	E_u	917	874	212.21
40	E_u	917	874	212.21
41	E_u	604	576	8.12
41	E_u	604	576	8.12
42	E_u	275	262	94.77
42	E_u	275	262	94.77
43	E_u	158	151	286.33
43	E_u	158	151	286.32
44	E_u	79	75	15.27
44	E_u	79	75	15.27

Unscaled Zero Point Vibrational Energy (zpe) 40002.4 cm^-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 38142.3 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 PBEPBE/3-21G*

A	B	C
0.03176	0.03176	0.01658

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

Geometric Data calculated at PBEPBE/3-21G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.455	0.265
C2	-1.260	-0.728	0.265
C3	1.260	-0.728	0.265
C4	1.260	0.728	-0.265
C5	-1.260	0.728	-0.265
C6	0.000	-1.455	-0.265
O7	0.000	2.885	0.005
O8	-2.498	-1.442	0.005
O9	2.498	-1.442	0.005
O10	2.498	1.442	-0.005
O11	-2.498	1.442	-0.005
O12	0.000	-2.885	-0.005
H13	0.000	1.389	1.374
H14	-1.203	-0.695	1.374
H15	1.203	-0.695	1.374
H16	1.203	0.695	-1.374
H17	-1.203	0.695	-1.374
H18	0.000	-1.389	-1.374
H19	0.000	2.990	-0.997
H20	-2.589	-1.495	-0.997
H21	2.589	-1.495	-0.997
H22	2.589	1.495	0.997
H23	-2.589	1.495	0.997
H24	0.000	-2.990	0.997

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		2.5202	2.5202	1.5486	1.5486	2.9579	1.4531	3.8345	3.8345	2.5128	2.5128	4.3481	1.1104	2.7014	2.7014	2.1706	2.1706	3.2827	1.9870	4.1229	4.1229	2.6909	2.6909	4.5046
C2	2.5202		2.5202	2.9579	1.5486	1.5486	3.8345	1.4531	3.8345	4.3481	2.5128	2.5128	2.7014	1.1104	2.7014	3.2827	2.1706	2.1706	4.1229	1.9870	4.1229	4.5045	2.6909	2.6909
C3	2.5202	2.5202		1.5486	2.9579	1.5486	3.8345	3.8345	1.4531	2.5128	4.3481	2.5128	2.7014	2.7014	1.1104	2.1706	3.2827	2.1706	4.1229	4.1229	1.9870	2.6909	4.5045	2.6909
C4	1.5486	2.9579	1.5486		2.5202	2.5202	2.5128	4.3481	2.5128	1.4531	3.8345	3.8345	2.1706	3.2827	2.1706	1.1104	2.7014	2.7014	2.6909	4.5045	2.6909	1.9870	4.1229	4.1229
C5	1.5486	1.5486	2.9579	2.5202		2.5202	2.5128	2.5128	4.3481	3.8345	1.4531	3.8345	2.1706	2.1706	3.2827	2.7014	1.1104	2.7014	2.6909	2.6909	4.5045	4.1229	1.9870	4.1229
C6	2.9579	1.5486	1.5486	2.5202	2.5202		4.3481	2.5128	2.5128	3.8345	3.8345	1.4531	3.2827	2.1706	2.1706	2.7014	2.7014	1.1104	4.5046	2.6909	2.6909	4.1229	4.1229	1.9870
O7	1.4531	3.8345	3.8345	2.5128	2.5128	4.3481		4.9964	4.9964	2.8847	2.8847	5.7694	2.0269	4.0165	4.0165	2.8540	2.8540	4.4910	1.0077	5.1854	5.1854	3.1014	3.1014	5.9575
O8	3.8345	1.4531	3.8345	4.3481	2.5128	2.5128	4.9964		4.9964	5.7694	2.8847	2.8847	4.0165	2.0269	4.0165	4.4910	2.8540	2.8540	5.1854	1.0077	5.1854	5.9575	3.1014	3.1014
O9	3.8345	3.8345	1.4531	2.5128	4.3481	2.5128	4.9964	4.9964		2.8847	5.7694	2.8847	4.0165	4.0165	2.0269	2.8540	4.4910	2.8540	5.1854	5.1854	1.0077	3.1014	5.9575	3.1014
O10	2.5128	4.3481	2.5128	1.4531	3.8345	3.8345	2.8847	5.7694	2.8847		4.9964	4.9964	2.8540	4.4910	2.8540	2.0269	4.0165	4.0165	3.1014	5.9575	3.1014	1.0077	5.1854	5.1854
O11	2.5128	2.5128	4.3481	3.8345	1.4531	3.8345	2.8847	2.8847	5.7694	4.9964		4.9964	2.8540	2.8540	4.4910	4.0165	2.0269	4.0165	3.1014	3.1014	5.9575	5.1854	1.0077	5.1854
O12	4.3481	2.5128	2.5128	3.8345	3.8345	1.4531	5.7694	2.8847	2.8847	4.9964	4.9964		4.4910	2.8540	2.8540	4.0165	4.0165	2.0269	5.9575	3.1014	3.1014	5.1854	5.1854	1.0077
H13	1.1104	2.7014	2.7014	2.1706	2.1706	3.2827	2.0269	4.0165	4.0165	2.8540	2.8540	4.4910		2.4064	2.4064	3.0786	3.0786	3.9075	2.8602	4.5433	4.5433	2.6185	2.6185	4.3952
H14	2.7014	1.1104	2.7014	3.2827	2.1706	2.1706	4.0165	2.0269	4.0165	4.4910	2.8540	2.8540	2.4064		2.4064	3.9075	3.0786	3.0786	4.5433	2.8602	4.5433	4.3952	2.6185	2.6185
H15	2.7014	2.7014	1.1104	2.1706	3.2827	2.1706	4.0165	4.0165	2.0269	2.8540	4.4910	2.8540	2.4064	2.4064		3.0786	3.9075	3.0786	4.5433	4.5433	2.8602	2.6185	4.3952	2.6185
H16	2.1706	3.2827	2.1706	1.1104	2.7014	2.7014	2.8540	4.4910	2.8540	2.0269	4.0165	4.0165	3.0786	3.9075	3.0786		2.4064	2.4064	2.6185	4.3952	2.6185	2.8602	4.5433	4.5433
H17	2.1706	2.1706	3.2827	2.7014	1.1104	2.7014	2.8540	2.8540	4.4910	4.0165	2.0269	4.0165	3.0786	3.0786	3.9075	2.4064		2.4064	2.6185	2.6185	4.3952	4.5433	2.8602	4.5433
H18	3.2827	2.1706	2.1706	2.7014	2.7014	1.1104	4.4910	2.8540	2.8540	4.0165	4.0165	2.0269	3.9075	3.0786	3.0786	2.4064	2.4064		4.3952	2.6185	2.6185	4.5433	4.5433	2.8602
H19	1.9870	4.1229	4.1229	2.6909	2.6909	4.5046	1.0077	5.1854	5.1854	3.1014	3.1014	5.9575	2.8602	4.5433	4.5433	2.6185	2.6185	4.3952		5.1783	5.1783	3.5936	3.5936	6.3031
H20	4.1229	1.9870	4.1229	4.5045	2.6909	2.6909	5.1854	1.0077	5.1854	5.9575	3.1014	3.1014	4.5433	2.8602	4.5433	4.3952	2.6185	2.6185	5.1783		5.1783	6.3031	3.5936	3.5936
H21	4.1229	4.1229	1.9870	2.6909	4.5045	2.6909	5.1854	5.1854	1.0077	3.1014	5.9575	3.1014	4.5433	4.5433	2.8602	2.6185	4.3952	2.6185	5.1783	5.1783		3.5936	6.3031	3.5936
H22	2.6909	4.5045	2.6909	1.9870	4.1229	4.1229	3.1014	5.9575	3.1014	1.0077	5.1854	5.1854	2.6185	4.3952	2.6185	2.8602	4.5433	4.5433	3.5936	6.3031	3.5936		5.1783	5.1783
H23	2.6909	2.6909	4.5045	4.1229	1.9870	4.1229	3.1014	3.1014	5.9575	5.1854	1.0077	5.1854	2.6185	2.6185	4.3952	4.5433	2.8602	4.5433	3.5936	3.5936	6.3031	5.1783		5.1783
H24	4.5046	2.6909	2.6909	4.1229	4.1229	1.9870	5.9575	3.1014	3.1014	5.1854	5.1854	1.0077	4.3952	2.6185	2.6185	4.5433	4.5433	2.8602	6.3031	3.5936	3.5936	5.1783	5.1783

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	108.911	C1	C4	O10	113.637
C1	C4	H16	108.304	C1	C5	C2	108.911
C1	C5	O11	113.637	C1	C5	H17	108.304
C1	O7	H19	106.285	C2	C5	O11	113.637
C2	C5	H17	108.304	C2	C6	C3	108.911
C2	C6	O12	113.637	C2	C6	H18	108.304
C2	O8	H20	106.285	C3	C4	O10	113.637
C3	C4	H16	108.304	C3	C6	O12	113.637
C3	C6	H18	108.304	C3	O9	H21	106.285
C4	C1	C5	108.911	C4	C1	O7	113.637
C4	C1	H13	108.304	C4	C3	C6	108.911
C4	C3	O9	113.637	C4	C3	H15	108.304
C4	O10	H22	106.285	C5	C1	O7	113.637
C5	C1	H13	108.304	C5	C2	C6	108.911
C5	C2	O8	113.637	C5	C2	H14	108.304
C5	O11	H23	106.285	C6	C2	O8	113.637
C6	C2	H14	108.304	C6	C3	O9	113.637
C6	C3	H15	108.304	C6	O12	H24	106.285
O7	C1	H13	103.693	O8	C2	H14	103.693
O9	C3	H15	103.693	O10	C4	H16	103.693
O11	C5	H17	103.693	O12	C6	H18	103.693

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.043
2	C	-0.043
3	C	-0.043
4	C	-0.043
5	C	-0.043
6	C	-0.043
7	O	-0.493
8	O	-0.493
9	O	-0.493
10	O	-0.493
11	O	-0.493
12	O	-0.493
13	H	0.201
14	H	0.201
15	H	0.201
16	H	0.201
17	H	0.201
18	H	0.201
19	H	0.335
20	H	0.335
21	H	0.335
22	H	0.335
23	H	0.335
24	H	0.335

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	-83.036	0.000	0.000
y	0.000	-83.036	0.000
z	0.000	0.000	-57.183

Traceless
	x	y	z
x	-12.927	0.000	0.000
y	0.000	-12.927	0.000
z	0.000	0.000	25.853

Polar
3z²-r²	51.706
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	12.242	0.000	0.000
y	0.000	12.242	0.000
z	0.000	0.000	11.186

<r²> (average value of r²) Å²

<r²>	607.152
(<r²>)^1/2	24.640

All results from a given calculation for C₆H₁₂O₆ (Inositol)

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

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)