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	-307.325363
Energy at 298.15K	-307.336612
HF Energy	-307.038484
Nuclear repulsion energy	264.157799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3146	2986	0.00
2	A_g	3036	2882	0.00
3	A_g	1543	1465	0.00
4	A_g	1460	1386	0.00
5	A_g	1354	1285	0.00
6	A_g	1175	1115	0.00
7	A_g	1043	990	0.00
8	A_g	863	819	0.00
9	A_g	441	419	0.00
10	A_g	426	405	0.00
11	A_u	3144	2984	88.17
12	A_u	3029	2876	45.09
13	A_u	1529	1451	0.00
14	A_u	1425	1353	30.42
15	A_u	1307	1241	37.69
16	A_u	1173	1114	165.95
17	A_u	1135	1077	11.57
18	A_u	914	867	21.78
19	A_u	255	243	1.27
20	B_g	3145	2985	0.00
21	B_g	3038	2884	0.00
22	B_g	1527	1449	0.00
23	B_g	1388	1318	0.00
24	B_g	1261	1197	0.00
25	B_g	1163	1104	0.00
26	B_g	884	839	0.00
27	B_g	491	466	0.00
28	B_u	3146	2986	59.91
29	B_u	3043	2889	156.43
30	B_u	1537	1459	8.92
31	B_u	1446	1372	6.09
32	B_u	1341	1273	9.29
33	B_u	1083	1028	10.23
34	B_u	905	859	64.48
35	B_u	619	588	14.12
36	B_u	275	261	19.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.765	1.163
C2	0.000	0.765	-1.163
C3	0.000	-0.765	1.163
C4	0.000	-0.765	-1.163
O5	-0.662	-1.257	0.000
O6	0.662	1.257	0.000
H7	-1.035	1.121	1.186
H8	-1.035	1.121	-1.186
H9	1.035	-1.121	-1.186
H10	1.035	-1.121	1.186
H11	0.527	1.154	-2.039
H12	0.527	1.154	2.039
H13	-0.527	-1.154	-2.039
H14	-0.527	-1.154	2.039

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3254	1.5309	2.7841	2.4246	1.4252	1.0949	2.5915	3.1854	2.1518	3.2680	1.0940	3.7701	2.1749
C2	2.3254		2.7841	1.5309	2.4246	1.4252	2.5915	1.0949	2.1518	3.1854	1.0940	3.2680	2.1749	3.7701
C3	1.5309	2.7841		2.3254	1.4252	2.4246	2.1518	3.1854	2.5915	1.0949	3.7701	2.1749	3.2680	1.0940
C4	2.7841	1.5309	2.3254		1.4252	2.4246	3.1854	2.1518	1.0949	2.5915	2.1749	3.7701	1.0940	3.2680
O5	2.4246	2.4246	1.4252	1.4252		2.8406	2.6831	2.6831	2.0751	2.0751	3.3739	3.3739	2.0460	2.0460
O6	1.4252	1.4252	2.4246	2.4246	2.8406		2.0751	2.0751	2.6831	2.6831	2.0460	2.0460	3.3739	3.3739
H7	1.0949	2.5915	2.1518	3.1854	2.6831	2.0751		2.3724	3.8653	3.0516	3.5840	1.7805	3.9793	2.4820
H8	2.5915	1.0949	3.1854	2.1518	2.6831	2.0751	2.3724		3.0516	3.8653	1.7805	3.5840	2.4820	3.9793
H9	3.1854	2.1518	2.5915	1.0949	2.0751	2.6831	3.8653	3.0516		2.3724	2.4820	3.9793	1.7805	3.5840
H10	2.1518	3.1854	1.0949	2.5915	2.0751	2.6831	3.0516	3.8653	2.3724		3.9793	2.4820	3.5840	1.7805
H11	3.2680	1.0940	3.7701	2.1749	3.3739	2.0460	3.5840	1.7805	2.4820	3.9793		4.0780	2.5376	4.8031
H12	1.0940	3.2680	2.1749	3.7701	3.3739	2.0460	1.7805	3.5840	3.9793	2.4820	4.0780		4.8031	2.5376
H13	3.7701	2.1749	3.2680	1.0940	2.0460	3.3739	3.9793	2.4820	1.7805	3.5840	2.5376	4.8031		4.0780
H14	2.1749	3.7701	1.0940	3.2680	2.0460	3.3739	2.4820	3.9793	3.5840	1.7805	4.8031	2.5376	4.0780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.165	C1	C3	H10	108.934
C1	C3	H14	110.810	C1	O6	C2	109.338
C2	C4	O5	110.165	C2	C4	H9	108.934
C2	C4	H13	110.810	C3	C1	O6	110.165
C3	C1	H7	108.934	C3	C1	H12	110.810
C3	O5	C4	109.338	C4	C2	O6	110.165
C4	C2	H8	108.934	C4	C2	H11	110.810
O5	C3	H10	110.166	O5	C3	H14	107.892
O5	C4	H9	110.166	O5	C4	H13	107.892
O6	C1	H7	110.166	O6	C1	H12	107.892
O6	C2	H8	110.166	O6	C2	H11	107.892
H7	C1	H12	108.859	H8	C2	H11	108.859
H9	C4	H13	108.859	H10	C3	H14	108.859

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

using model chemistry: B2PLYP/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	-0.034
2	C	-0.034
3	C	-0.034
4	C	-0.034
5	O	-0.539
6	O	-0.539
7	H	0.143
8	H	0.143
9	H	0.143
10	H	0.143
11	H	0.160
12	H	0.160
13	H	0.160
14	H	0.160

	x	y	z
x	6.257	-0.105	0.000
y	-0.105	6.381	0.000
z	0.000	0.000	8.161

<r²>	139.652
(<r²>)^1/2	11.817

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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