CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - 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
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-57.838951
Energy at 298.15K	-57.850366
Nuclear repulsion energy	146.553187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3412	3075	46.71
2	A'	3346	3016	64.85
3	A'	3304	2978	73.30
4	A'	3240	2920	62.31
5	A'	3213	2897	229.21
6	A'	3198	2883	50.71
7	A'	1661	1497	6.91
8	A'	1647	1485	0.56
9	A'	1617	1457	7.22
10	A'	1533	1382	25.55
11	A'	1410	1271	6.72
12	A'	1302	1174	75.00
13	A'	1275	1150	147.23
14	A'	1190	1073	31.93
15	A'	1067	962	55.55
16	A'	971	875	6.66
17	A'	887	799	18.33
18	A'	684	617	11.44
19	A'	516	465	1.50
20	A'	407	366	19.16
21	A'	257	231	5.84
22	A"	3341	3012	64.67
23	A"	3205	2889	36.09
24	A"	1644	1482	2.39
25	A"	1560	1406	16.04
26	A"	1519	1369	0.92
27	A"	1499	1351	0.49
28	A"	1419	1279	1.56
29	A"	1360	1226	35.30
30	A"	1325	1194	6.28
31	A"	1187	1070	67.51
32	A"	1122	1012	71.01
33	A"	986	889	16.31
34	A"	940	847	18.20
35	A"	474	428	13.70
36	A"	245	221	3.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.603	-1.278	0.000
O2	0.010	-0.761	1.180
O3	0.010	-0.761	-1.180
C4	0.010	0.686	1.259
C5	0.010	0.686	-1.259
C6	0.680	1.275	0.000
H7	-0.457	-2.345	0.000
H8	-1.666	-1.021	0.000
H9	0.548	0.936	2.164
H10	-1.021	1.038	1.353
H11	0.548	0.936	-2.164
H12	-1.021	1.038	-1.353
H13	1.735	1.012	0.000
H14	0.597	2.362	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4262	1.4262	2.4119	2.4119	2.8563	1.0769	1.0936	3.3024	2.7144	3.3024	2.7144	3.2718	3.8320
O2	1.4262		2.3597	1.4496	2.8359	2.4463	2.0291	2.0656	2.0341	2.0809	3.7880	3.2731	2.7405	3.3895
O3	1.4262	2.3597		2.8359	1.4496	2.4463	2.0291	2.0656	3.7880	3.2731	2.0341	2.0809	2.7405	3.3895
C4	2.4119	1.4496	2.8359		2.5176	1.5425	3.3150	2.7031	1.0819	1.0933	3.4736	2.8295	2.1602	2.1762
C5	2.4119	2.8359	1.4496	2.5176		1.5425	3.3150	2.7031	3.4736	2.8295	1.0819	1.0933	2.1602	2.1762
C6	2.8563	2.4463	2.4463	1.5425	1.5425		3.7934	3.2818	2.1940	2.1859	2.1940	2.1859	1.0874	1.0903
H7	1.0769	2.0291	2.0291	3.3150	3.3150	3.7934		1.7927	4.0563	3.6867	4.0563	3.6867	4.0084	4.8229
H8	1.0936	2.0656	2.0656	2.7031	2.7031	3.2818	1.7927		3.6620	2.5466	3.6620	2.5466	3.9617	4.0696
H9	3.3024	2.0341	3.7880	1.0819	3.4736	2.1940	4.0563	3.6620		1.7690	4.3275	3.8517	2.4693	2.5916
H10	2.7144	2.0809	3.2731	1.0933	2.8295	2.1859	3.6867	2.5466	1.7690		3.8517	2.7051	3.0702	2.4898
H11	3.3024	3.7880	2.0341	3.4736	1.0819	2.1940	4.0563	3.6620	4.3275	3.8517		1.7690	2.4693	2.5916
H12	2.7144	3.2731	2.0809	2.8295	1.0933	2.1859	3.6867	2.5466	3.8517	2.7051	1.7690		3.0702	2.4898
H13	3.2718	2.7405	2.7405	2.1602	2.1602	1.0874	4.0084	3.9617	2.4693	3.0702	2.4693	3.0702		1.7658
H14	3.8320	3.3895	3.3895	2.1762	2.1762	1.0903	4.8229	4.0696	2.5916	2.4898	2.5916	2.4898	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	114.002	C1	O3	C5	114.002
O2	C1	O3	111.639	O2	C1	H7	107.500
O2	C1	H8	109.413	O2	C4	C6	109.648
O2	C4	H9	106.023	O2	C4	H10	109.026
O3	C1	H7	107.500	O3	C1	H8	109.413
O3	C5	C6	109.648	O3	C5	H11	106.023
O3	C5	H12	109.026	C4	C6	C5	109.388
C4	C6	H13	109.221	C4	C6	H14	110.316
C5	C6	H13	109.221	C5	C6	H14	110.316
C6	C4	H9	112.252	C6	C4	H10	110.905
C6	C5	H11	112.252	C6	C5	H12	110.905
H7	C1	H8	111.367	H9	C4	H10	108.829
H11	C5	H12	108.829	H13	C6	H14	108.352

All results from a given calculation for C₄H₈O₂ (1,3-Dioxane)

using model chemistry: HF/CEP-31G

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

Number	Element	Mulliken
1	C	-0.063
2	O	-0.395
3	O	-0.395
4	C	-0.068
5	C	-0.068
6	C	-0.100
7	H	0.209
8	H	0.133
9	H	0.178
10	H	0.089
11	H	0.178
12	H	0.089
13	H	0.111
14	H	0.102

	x	y	z
x	5.637	0.431	0.000
y	0.431	6.732	0.000
z	0.000	0.000	6.253

<r²>	118.807
(<r²>)^1/2	10.900

All results from a given calculation for C4H8O2 (1,3-Dioxane)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₄H₈O₂ (1,3-Dioxane)