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	-307.365963
Energy at 298.15K	-307.376990
Nuclear repulsion energy	262.889144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3024	2996	0.00
2	A_g	2894	2868	0.00
3	A_g	1430	1417	0.00
4	A_g	1365	1353	0.00
5	A_g	1288	1276	0.00
6	A_g	1101	1091	0.00
7	A_g	992	983	0.00
8	A_g	824	816	0.00
9	A_g	422	418	0.00
10	A_g	407	403	0.00
11	A_u	3022	2995	91.89
12	A_u	2886	2860	53.79
13	A_u	1418	1405	1.67
14	A_u	1335	1323	17.14
15	A_u	1237	1226	32.60
16	A_u	1097	1087	166.07
17	A_u	1065	1056	6.64
18	A_u	867	860	16.74
19	A_u	238	235	1.05
20	B_g	3022	2995	0.00
21	B_g	2899	2873	0.00
22	B_g	1417	1404	0.00
23	B_g	1303	1291	0.00
24	B_g	1196	1185	0.00
25	B_g	1087	1077	0.00
26	B_g	830	823	0.00
27	B_g	466	461	0.00
28	B_u	3022	2995	49.95
29	B_u	2904	2878	198.32
30	B_u	1425	1412	16.19
31	B_u	1353	1340	2.25
32	B_u	1275	1264	9.11
33	B_u	1032	1023	9.22
34	B_u	863	856	67.17
35	B_u	583	578	11.46
36	B_u	260	258	16.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.763	1.171
C2	0.000	0.763	-1.171
C3	0.000	-0.763	1.171
C4	0.000	-0.763	-1.171
O5	-0.648	-1.269	0.000
O6	0.648	1.269	0.000
H7	-1.047	1.130	1.214
H8	-1.047	1.130	-1.214
H9	1.047	-1.130	-1.214
H10	1.047	-1.130	1.214
H11	0.555	1.162	-2.034
H12	0.555	1.162	2.034
H13	-0.555	-1.162	-2.034
H14	-0.555	-1.162	2.034

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3424	1.5260	2.7956	2.4332	1.4311	1.1105	2.6307	3.2202	2.1639	3.2772	1.1007	3.7796	2.1811
C2	2.3424		2.7956	1.5260	2.4332	1.4311	2.6307	1.1105	2.1639	3.2202	1.1007	3.2772	2.1811	3.7796
C3	1.5260	2.7956		2.3424	1.4311	2.4332	2.1639	3.2202	2.6307	1.1105	3.7796	2.1811	3.2772	1.1007
C4	2.7956	1.5260	2.3424		1.4311	2.4332	3.2202	2.1639	1.1105	2.6307	2.1811	3.7796	1.1007	3.2772
O5	2.4332	2.4332	1.4311	1.4311		2.8498	2.7181	2.7181	2.0899	2.0899	3.3902	3.3902	2.0388	2.0388
O6	1.4311	1.4311	2.4332	2.4332	2.8498		2.0899	2.0899	2.7181	2.7181	2.0388	2.0388	3.3902	3.3902
H7	1.1105	2.6307	2.1639	3.2202	2.7181	2.0899		2.4281	3.9231	3.0814	3.6218	1.8002	4.0055	2.4833
H8	2.6307	1.1105	3.2202	2.1639	2.7181	2.0899	2.4281		3.0814	3.9231	1.8002	3.6218	2.4833	4.0055
H9	3.2202	2.1639	2.6307	1.1105	2.0899	2.7181	3.9231	3.0814		2.4281	2.4833	4.0055	1.8002	3.6218
H10	2.1639	3.2202	1.1105	2.6307	2.0899	2.7181	3.0814	3.9231	2.4281		4.0055	2.4833	3.6218	1.8002
H11	3.2772	1.1007	3.7796	2.1811	3.3902	2.0388	3.6218	1.8002	2.4833	4.0055		4.0678	2.5752	4.8144
H12	1.1007	3.2772	2.1811	3.7796	3.3902	2.0388	1.8002	3.6218	4.0055	2.4833	4.0678		4.8144	2.5752
H13	3.7796	2.1811	3.2772	1.1007	2.0388	3.3902	4.0055	2.4833	1.8002	3.6218	2.5752	4.8144		4.0678
H14	2.1811	3.7796	1.1007	3.2772	2.0388	3.3902	2.4833	4.0055	3.6218	1.8002	4.8144	2.5752	4.0678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.701	C1	C3	H10	109.307
C1	C3	H14	111.241	C1	O6	C2	109.850
C2	C4	O5	110.701	C2	C4	H9	109.307
C2	C4	H13	111.241	C3	C1	O6	110.701
C3	C1	H7	109.307	C3	C1	H12	111.241
C3	O5	C4	109.850	C4	C2	O6	110.701
C4	C2	H8	109.307	C4	C2	H11	111.241
O5	C3	H10	109.994	O5	C3	H14	106.551
O5	C4	H9	109.994	O5	C4	H13	106.551
O6	C1	H7	109.994	O6	C1	H12	106.551
O6	C2	H8	109.994	O6	C2	H11	106.551
H7	C1	H12	109.003	H8	C2	H11	109.003
H9	C4	H13	109.003	H10	C3	H14	109.003

All results from a given calculation for C₄H₈O₂ (1,4-Dioxane)

using model chemistry: PBEPBE/6-311G**

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	-0.073
2	C	-0.073
3	C	-0.073
4	C	-0.073
5	O	-0.320
6	O	-0.320
7	H	0.112
8	H	0.112
9	H	0.112
10	H	0.112
11	H	0.121
12	H	0.121
13	H	0.121
14	H	0.121

	x	y	z
x	7.134	-0.247	0.000
y	-0.247	7.473	0.000
z	0.000	0.000	9.203

<r²>	141.019
(<r²>)^1/2	11.875

All results from a given calculation for C4H8O2 (1,4-Dioxane)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₄H₈O₂ (1,4-Dioxane)