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	-307.283573
Energy at 298.15K	-307.294650
HF Energy	-307.283573
Nuclear repulsion energy	262.781123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3038	2988	0.00
2	A_g	2914	2866	0.00
3	A_g	1467	1443	0.00
4	A_g	1394	1371	0.00
5	A_g	1302	1281	0.00
6	A_g	1118	1100	0.00
7	A_g	1004	987	0.00
8	A_g	837	823	0.00
9	A_g	430	423	0.00
10	A_g	416	409	0.00
11	A_u	3036	2986	91.05
12	A_u	2907	2859	51.69
13	A_u	1452	1428	0.22
14	A_u	1360	1338	25.51
15	A_u	1254	1233	34.48
16	A_u	1118	1099	167.99
17	A_u	1084	1066	3.67
18	A_u	878	863	15.51
19	A_u	252	247	1.08
20	B_g	3036	2986	0.00
21	B_g	2918	2870	0.00
22	B_g	1451	1427	0.00
23	B_g	1325	1303	0.00
24	B_g	1210	1190	0.00
25	B_g	1108	1090	0.00
26	B_g	848	834	0.00
27	B_g	476	468	0.00
28	B_u	3036	2986	55.21
29	B_u	2923	2875	179.70
30	B_u	1461	1437	12.51
31	B_u	1380	1358	4.99
32	B_u	1290	1269	8.29
33	B_u	1045	1027	8.75
34	B_u	878	863	59.19
35	B_u	593	583	10.88
36	B_u	269	265	15.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.766	1.172
C2	0.000	0.766	-1.172
C3	0.000	-0.766	1.172
C4	0.000	-0.766	-1.172
O5	-0.632	-1.268	0.000
O6	0.632	1.268	0.000
H7	-1.049	1.129	1.236
H8	-1.049	1.129	-1.236
H9	1.049	-1.129	-1.236
H10	1.049	-1.129	1.236
H11	0.563	1.166	-2.032
H12	0.563	1.166	2.032
H13	-0.563	-1.166	-2.032
H14	-0.563	-1.166	2.032

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3444	1.5323	2.8007	2.4315	1.4233	1.1123	2.6519	3.2393	2.1674	3.2781	1.1033	3.7842	2.1890
C2	2.3444		2.8007	1.5323	2.4315	1.4233	2.6519	1.1123	2.1674	3.2393	1.1033	3.2781	2.1890	3.7842
C3	1.5323	2.8007		2.3444	1.4233	2.4315	2.1674	3.2393	2.6519	1.1123	3.7842	2.1890	3.2781	1.1033
C4	2.8007	1.5323	2.3444		1.4233	2.4315	3.2393	2.1674	1.1123	2.6519	2.1890	3.7842	1.1033	3.2781
O5	2.4315	2.4315	1.4233	1.4233		2.8339	2.7293	2.7293	2.0916	2.0916	3.3891	3.3891	2.0360	2.0360
O6	1.4233	1.4233	2.4315	2.4315	2.8339		2.0916	2.0916	2.7293	2.7293	2.0360	2.0360	3.3891	3.3891
H7	1.1123	2.6519	2.1674	3.2393	2.7293	2.0916		2.4720	3.9517	3.0830	3.6448	1.7991	4.0233	2.4778
H8	2.6519	1.1123	3.2393	2.1674	2.7293	2.0916	2.4720		3.0830	3.9517	1.7991	3.6448	2.4778	4.0233
H9	3.2393	2.1674	2.6519	1.1123	2.0916	2.7293	3.9517	3.0830		2.4720	2.4778	4.0233	1.7991	3.6448
H10	2.1674	3.2393	1.1123	2.6519	2.0916	2.7293	3.0830	3.9517	2.4720		4.0233	2.4778	3.6448	1.7991
H11	3.2781	1.1033	3.7842	2.1890	3.3891	2.0360	3.6448	1.7991	2.4778	4.0233		4.0645	2.5906	4.8199
H12	1.1033	3.2781	2.1890	3.7842	3.3891	2.0360	1.7991	3.6448	4.0233	2.4778	4.0645		4.8199	2.5906
H13	3.7842	2.1890	3.2781	1.1033	2.0360	3.3891	4.0233	2.4778	1.7991	3.6448	2.5906	4.8199		4.0645
H14	2.1890	3.7842	1.1033	3.2781	2.0360	3.3891	2.4778	4.0233	3.6448	1.7991	4.8199	2.5906	4.0645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.654	C1	C3	H10	109.049
C1	C3	H14	111.267	C1	O6	C2	110.893
C2	C4	O5	110.654	C2	C4	H9	109.049
C2	C4	H13	111.267	C3	C1	O6	110.654
C3	C1	H7	109.049	C3	C1	H12	111.267
C3	O5	C4	110.893	C4	C2	O6	110.654
C4	C2	H8	109.049	C4	C2	H11	111.267
O5	C3	H10	110.561	O5	C3	H14	106.695
O5	C4	H9	110.561	O5	C4	H13	106.695
O6	C1	H7	110.561	O6	C1	H12	106.695
O6	C2	H8	110.561	O6	C2	H11	106.695
H7	C1	H12	108.583	H8	C2	H11	108.583
H9	C4	H13	108.583	H10	C3	H14	108.583

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.093
2	C	-0.093
3	C	-0.093
4	C	-0.093
5	O	-0.415
6	O	-0.415
7	H	0.142
8	H	0.142
9	H	0.142
10	H	0.142
11	H	0.158
12	H	0.158
13	H	0.158
14	H	0.158

	x	y	z
x	6.554	-0.133	0.000
y	-0.133	6.806	0.000
z	0.000	0.000	8.650

<r²>	140.795
(<r²>)^1/2	11.866

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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