CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-683.115902
Energy at 298.15K
HF Energy	-683.115902
Nuclear repulsion energy	808.927837

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 BLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3290	3269	0.00
2	A_1g	2940	2921	0.00
3	A_1g	1398	1388	0.00
4	A_1g	1336	1327	0.00
5	A_1g	1080	1073	0.00
6	A_1g	959	953	0.00
7	A_1g	412	409	0.00
8	A_1g	118	117	0.00
9	A_1u	1297	1288	0.00
10	A_1u	915	909	0.00
11	A_1u	292	290	0.00
12	A_1u	104	103	0.00
13	A_2g	1171	1163	0.00
14	A_2g	585	581	0.00
15	A_2g	63i	62i	0.00
16	A_2u	3291	3270	8.36
17	A_2u	2975	2956	139.59
18	A_2u	1406	1397	51.39
19	A_2u	1270	1261	0.30
20	A_2u	1033	1027	23.95
21	A_2u	539	535	0.07
22	A_2u	209	208	20.46
23	E_g	3290	3269	0.00
23	E_g	3290	3269	0.00
24	E_g	2947	2927	0.00
24	E_g	2947	2927	0.00
25	E_g	1392	1383	0.00
25	E_g	1392	1383	0.00
26	E_g	1343	1334	0.00
26	E_g	1343	1334	0.00
27	E_g	1209	1202	0.00
27	E_g	1209	1202	0.00
28	E_g	1023	1016	0.00
28	E_g	1023	1016	0.00
29	E_g	912	906	0.00
29	E_g	912	906	0.00
30	E_g	386	383	0.00
30	E_g	386	383	0.00
31	E_g	346	344	0.00
31	E_g	346	344	0.00
32	E_g	277	275	0.00
32	E_g	277	275	0.00
33	E_g	82	81	0.00
33	E_g	82	81	0.00
34	E_u	3290	3269	4.17
34	E_u	3290	3269	4.17
35	E_u	2931	2912	0.02
35	E_u	2931	2912	0.02
36	E_u	1376	1367	106.85
36	E_u	1376	1367	106.82
37	E_u	1354	1345	27.22
37	E_u	1354	1345	27.24
38	E_u	1185	1177	59.42
38	E_u	1185	1177	59.40
39	E_u	1039	1032	87.39
39	E_u	1039	1032	87.37
40	E_u	899	893	201.12
40	E_u	899	893	201.07
41	E_u	593	589	9.81
41	E_u	593	589	9.81
42	E_u	271	269	105.44
42	E_u	271	269	105.41
43	E_u	172	171	259.47
43	E_u	172	171	259.54
44	E_u	68	68	11.01
44	E_u	68	68	11.02

Unscaled Zero Point Vibrational Energy (zpe) 39662.2 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 39404.4 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 BLYP/3-21G*

A	B	C
0.03132	0.03132	0.01634

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

Geometric Data calculated at BLYP/3-21G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.280	0.739	0.242
C2	0.000	-1.478	0.242
C3	1.280	0.739	0.242
C4	0.000	1.478	-0.242
C5	-1.280	-0.739	-0.242
C6	1.280	-0.739	-0.242
O7	-2.486	1.436	-0.100
O8	0.000	-2.871	-0.100
O9	2.486	1.436	-0.100
O10	0.000	2.871	0.100
O11	-2.486	-1.436	0.100
O12	2.486	-1.436	0.100
H13	-1.271	0.734	1.347
H14	0.000	-1.468	1.347
H15	1.271	0.734	1.347
H16	0.000	1.468	-1.347
H17	-1.271	-0.734	-1.347
H18	1.271	-0.734	-1.347
H19	-2.578	1.488	-1.083
H20	0.000	-2.977	-1.083
H21	2.578	1.488	-1.083
H22	0.000	2.977	1.083
H23	-2.578	-1.488	1.083
H24	2.578	-1.488	1.083

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		2.5606	2.5606	1.5558	1.5558	2.9962	1.4343	3.8458	3.8458	2.4908	2.4908	4.3517	1.1044	2.7801	2.7801	2.1667	2.1667	3.3472	2.0002	4.1475	4.1475	2.7113	2.7113	4.5335
C2	2.5606		2.5606	2.9962	1.5558	1.5558	3.8458	1.4343	3.8458	4.3517	2.4908	2.4908	2.7801	1.1044	2.7801	3.3472	2.1667	2.1667	4.1475	2.0002	4.1475	4.5335	2.7113	2.7113
C3	2.5606	2.5606		1.5558	2.9962	1.5558	3.8458	3.8458	1.4343	2.4908	4.3517	2.4908	2.7801	2.7801	1.1044	2.1667	3.3472	2.1667	4.1475	4.1475	2.0002	2.7113	4.5335	2.7113
C4	1.5558	2.9962	1.5558		2.5606	2.5606	2.4908	4.3517	2.4908	1.4343	3.8458	3.8458	2.1667	3.3472	2.1667	1.1044	2.7801	2.7801	2.7113	4.5335	2.7113	2.0002	4.1475	4.1475
C5	1.5558	1.5558	2.9962	2.5606		2.5606	2.4908	2.4908	4.3517	3.8458	1.4343	3.8458	2.1667	2.1667	3.3472	2.7801	1.1044	2.7801	2.7113	2.7113	4.5335	4.1475	2.0002	4.1475
C6	2.9962	1.5558	1.5558	2.5606	2.5606		4.3517	2.4908	2.4908	3.8458	3.8458	1.4343	3.3472	2.1667	2.1667	2.7801	2.7801	1.1044	4.5335	2.7113	2.7113	4.1475	4.1475	2.0002
O7	1.4343	3.8458	3.8458	2.4908	2.4908	4.3517		4.9728	4.9728	2.8781	2.8781	5.7456	2.0158	4.0871	4.0871	2.7814	2.7814	4.5141	0.9881	5.1588	5.1588	3.1555	3.1555	5.9661
O8	3.8458	1.4343	3.8458	4.3517	2.4908	2.4908	4.9728		4.9728	5.7456	2.8781	2.8781	4.0871	2.0158	4.0871	4.5141	2.7814	2.7814	5.1588	0.9881	5.1588	5.9661	3.1555	3.1555
O9	3.8458	3.8458	1.4343	2.4908	4.3517	2.4908	4.9728	4.9728		2.8781	5.7456	2.8781	4.0871	4.0871	2.0158	2.7814	4.5141	2.7814	5.1588	5.1588	0.9881	3.1555	5.9661	3.1555
O10	2.4908	4.3517	2.4908	1.4343	3.8458	3.8458	2.8781	5.7456	2.8781		4.9728	4.9728	2.7814	4.5141	2.7814	2.0158	4.0871	4.0871	3.1555	5.9661	3.1555	0.9881	5.1588	5.1588
O11	2.4908	2.4908	4.3517	3.8458	1.4343	3.8458	2.8781	2.8781	5.7456	4.9728		4.9728	2.7814	2.7814	4.5141	4.0871	2.0158	4.0871	3.1555	3.1555	5.9661	5.1588	0.9881	5.1588
O12	4.3517	2.4908	2.4908	3.8458	3.8458	1.4343	5.7456	2.8781	2.8781	4.9728	4.9728		4.5141	2.7814	2.7814	4.0871	4.0871	2.0158	5.9661	3.1555	3.1555	5.1588	5.1588	0.9881
H13	1.1044	2.7801	2.7801	2.1667	2.1667	3.3472	2.0158	4.0871	4.0871	2.7814	2.7814	4.5141		2.5420	2.5420	3.0673	3.0673	3.9837	2.8600	4.6136	4.6136	2.5913	2.5913	4.4520
H14	2.7801	1.1044	2.7801	3.3472	2.1667	2.1667	4.0871	2.0158	4.0871	4.5141	2.7814	2.7814	2.5420		2.5420	3.9837	3.0673	3.0673	4.6136	2.8600	4.6136	4.4520	2.5913	2.5913
H15	2.7801	2.7801	1.1044	2.1667	3.3472	2.1667	4.0871	4.0871	2.0158	2.7814	4.5141	2.7814	2.5420	2.5420		3.0673	3.9837	3.0673	4.6136	4.6136	2.8600	2.5913	4.4520	2.5913
H16	2.1667	3.3472	2.1667	1.1044	2.7801	2.7801	2.7814	4.5141	2.7814	2.0158	4.0871	4.0871	3.0673	3.9837	3.0673		2.5420	2.5420	2.5913	4.4520	2.5913	2.8600	4.6136	4.6136
H17	2.1667	2.1667	3.3472	2.7801	1.1044	2.7801	2.7814	2.7814	4.5141	4.0871	2.0158	4.0871	3.0673	3.0673	3.9837	2.5420		2.5420	2.5913	2.5913	4.4520	4.6136	2.8600	4.6136
H18	3.3472	2.1667	2.1667	2.7801	2.7801	1.1044	4.5141	2.7814	2.7814	4.0871	4.0871	2.0158	3.9837	3.0673	3.0673	2.5420	2.5420		4.4520	2.5913	2.5913	4.6136	4.6136	2.8600
H19	2.0002	4.1475	4.1475	2.7113	2.7113	4.5335	0.9881	5.1588	5.1588	3.1555	3.1555	5.9661	2.8600	4.6136	4.6136	2.5913	2.5913	4.4520		5.1555	5.1555	3.6811	3.6811	6.3348
H20	4.1475	2.0002	4.1475	4.5335	2.7113	2.7113	5.1588	0.9881	5.1588	5.9661	3.1555	3.1555	4.6136	2.8600	4.6136	4.4520	2.5913	2.5913	5.1555		5.1555	6.3348	3.6811	3.6811
H21	4.1475	4.1475	2.0002	2.7113	4.5335	2.7113	5.1588	5.1588	0.9881	3.1555	5.9661	3.1555	4.6136	4.6136	2.8600	2.5913	4.4520	2.5913	5.1555	5.1555		3.6811	6.3348	3.6811
H22	2.7113	4.5335	2.7113	2.0002	4.1475	4.1475	3.1555	5.9661	3.1555	0.9881	5.1588	5.1588	2.5913	4.4520	2.5913	2.8600	4.6136	4.6136	3.6811	6.3348	3.6811		5.1555	5.1555
H23	2.7113	2.7113	4.5335	4.1475	2.0002	4.1475	3.1555	3.1555	5.9661	5.1588	0.9881	5.1588	2.5913	2.5913	4.4520	4.6136	2.8600	4.6136	3.6811	3.6811	6.3348	5.1555		5.1555
H24	4.5335	2.7113	2.7113	4.1475	4.1475	2.0002	5.9661	3.1555	3.1555	5.1588	5.1588	0.9881	4.4520	2.5913	2.5913	4.6136	4.6136	2.8600	6.3348	3.6811	3.6811	5.1555	5.1555

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.757	C1	C4	O10	112.761
C1	C4	H16	107.874	C1	C5	C2	110.757
C1	C5	O11	112.761	C1	C5	H17	107.874
C1	O7	H19	109.955	C2	C5	O11	112.761
C2	C5	H17	107.874	C2	C6	C3	110.757
C2	C6	O12	112.761	C2	C6	H18	107.874
C2	O8	H20	109.955	C3	C4	O10	112.761
C3	C4	H16	107.874	C3	C6	O12	112.761
C3	C6	H18	107.874	C3	O9	H21	109.955
C4	C1	C5	110.757	C4	C1	O7	112.761
C4	C1	H13	107.874	C4	C3	C6	110.757
C4	C3	O9	112.761	C4	C3	H15	107.874
C4	O10	H22	109.955	C5	C1	O7	112.761
C5	C1	H13	107.874	C5	C2	C6	110.757
C5	C2	O8	112.761	C5	C2	H14	107.874
C5	O11	H23	109.955	C6	C2	O8	112.761
C6	C2	H14	107.874	C6	C3	O9	112.761
C6	C3	H15	107.874	C6	O12	H24	109.955
O7	C1	H13	104.383	O8	C2	H14	104.383
O9	C3	H15	104.383	O10	C4	H16	104.383
O11	C5	H17	104.383	O12	C6	H18	104.383

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.009
2	C	-0.009
3	C	-0.009
4	C	-0.009
5	C	-0.009
6	C	-0.009
7	O	-0.484
8	O	-0.484
9	O	-0.484
10	O	-0.484
11	O	-0.484
12	O	-0.484
13	H	0.174
14	H	0.174
15	H	0.174
16	H	0.174
17	H	0.174
18	H	0.174
19	H	0.319
20	H	0.319
21	H	0.319
22	H	0.319
23	H	0.319
24	H	0.319

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	-83.403	0.000	0.000
y	0.000	-83.403	0.000
z	0.000	0.000	-57.240

Traceless
	x	y	z
x	-13.082	0.000	0.000
y	0.000	-13.082	0.000
z	0.000	0.000	26.163

Polar
3z²-r²	52.327
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	12.374	0.000	0.000
y	0.000	12.374	0.000
z	0.000	0.000	11.281

<r²> (average value of r²) Å²

<r²>	615.341
(<r²>)^1/2	24.806

All results from a given calculation for C₆H₁₂O₆ (Inositol)

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

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)