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	-307.426075
Energy at 298.15K	-307.437182
Nuclear repulsion energy	261.840873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3160	3014	0.00
2	A_g	3040	2899	0.00
3	A_g	1524	1453	0.00
4	A_g	1424	1359	0.00
5	A_g	1327	1265	0.00
6	A_g	1155	1102	0.00
7	A_g	1037	989	0.00
8	A_g	840	801	0.00
9	A_g	420	401	0.00
10	A_g	402	383	0.00
11	A_u	3157	3011	61.45
12	A_u	3036	2896	37.97
13	A_u	1511	1441	1.67
14	A_u	1397	1332	15.12
15	A_u	1287	1227	30.36
16	A_u	1137	1085	95.18
17	A_u	1104	1052	32.76
18	A_u	916	873	28.31
19	A_u	241	230	2.13
20	B_g	3158	3012	0.00
21	B_g	3046	2905	0.00
22	B_g	1513	1443	0.00
23	B_g	1382	1318	0.00
24	B_g	1236	1179	0.00
25	B_g	1113	1061	0.00
26	B_g	869	828	0.00
27	B_g	470	449	0.00
28	B_u	3160	3014	47.54
29	B_u	3048	2907	138.73
30	B_u	1521	1451	18.94
31	B_u	1428	1361	0.11
32	B_u	1314	1253	5.89
33	B_u	1069	1019	11.84
34	B_u	843	804	46.81
35	B_u	597	569	20.75
36	B_u	262	250	28.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.757	1.196
C2	0.000	0.757	-1.196
C3	0.000	-0.757	1.196
C4	0.000	-0.757	-1.196
O5	-0.665	-1.247	0.000
O6	0.665	1.247	0.000
H7	-1.033	1.131	1.224
H8	-1.033	1.131	-1.224
H9	1.033	-1.131	-1.224
H10	1.033	-1.131	1.224
H11	0.557	1.167	-2.039
H12	0.557	1.167	2.039
H13	-0.557	-1.167	-2.039
H14	-0.557	-1.167	2.039

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3915	1.5150	2.8309	2.4272	1.4534	1.0984	2.6569	3.2382	2.1525	3.3077	1.0904	3.8047	2.1734
C2	2.3915		2.8309	1.5150	2.4272	1.4534	2.6569	1.0984	2.1525	3.2382	1.0904	3.3077	2.1734	3.8047
C3	1.5150	2.8309		2.3915	1.4534	2.4272	2.1525	3.2382	2.6569	1.0984	3.8047	2.1734	3.3077	1.0904
C4	2.8309	1.5150	2.3915		1.4534	2.4272	3.2382	2.1525	1.0984	2.6569	2.1734	3.8047	1.0904	3.3077
O5	2.4272	2.4272	1.4534	1.4534		2.8271	2.6997	2.6997	2.0960	2.0960	3.3880	3.3880	2.0434	2.0434
O6	1.4534	1.4534	2.4272	2.4272	2.8271		2.0960	2.0960	2.6997	2.6997	2.0434	2.0434	3.3880	3.3880
H7	1.0984	2.6569	2.1525	3.2382	2.6997	2.0960		2.4473	3.9205	3.0629	3.6295	1.7871	4.0186	2.4839
H8	2.6569	1.0984	3.2382	2.1525	2.6997	2.0960	2.4473		3.0629	3.9205	1.7871	3.6295	2.4839	4.0186
H9	3.2382	2.1525	2.6569	1.0984	2.0960	2.6997	3.9205	3.0629		2.4473	2.4839	4.0186	1.7871	3.6295
H10	2.1525	3.2382	1.0984	2.6569	2.0960	2.6997	3.0629	3.9205	2.4473		4.0186	2.4839	3.6295	1.7871
H11	3.3077	1.0904	3.8047	2.1734	3.3880	2.0434	3.6295	1.7871	2.4839	4.0186		4.0778	2.5859	4.8286
H12	1.0904	3.3077	2.1734	3.8047	3.3880	2.0434	1.7871	3.6295	4.0186	2.4839	4.0778		4.8286	2.5859
H13	3.8047	2.1734	3.3077	1.0904	2.0434	3.3880	4.0186	2.4839	1.7871	3.6295	2.5859	4.8286		4.0778
H14	2.1734	3.8047	1.0904	3.3077	2.0434	3.3880	2.4839	4.0186	3.6295	1.7871	4.8286	2.5859	4.0778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	109.693	C1	C3	H10	109.883
C1	C3	H14	112.038	C1	O6	C2	110.721
C2	C4	O5	109.693	C2	C4	H9	109.883
C2	C4	H13	112.038	C3	C1	O6	109.693
C3	C1	H7	109.883	C3	C1	H12	112.038
C3	O5	C4	110.721	C4	C2	O6	109.693
C4	C2	H8	109.883	C4	C2	H11	112.038
O5	C3	H10	109.670	O5	C3	H14	106.006
O5	C4	H9	109.670	O5	C4	H13	106.006
O6	C1	H7	109.670	O6	C1	H12	106.006
O6	C2	H8	109.670	O6	C2	H11	106.006
H7	C1	H12	109.468	H8	C2	H11	109.468
H9	C4	H13	109.468	H10	C3	H14	109.468

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

using model chemistry: B1B95/6-31G

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	-0.081
2	C	-0.081
3	C	-0.081
4	C	-0.081
5	O	-0.512
6	O	-0.512
7	H	0.161
8	H	0.161
9	H	0.161
10	H	0.161
11	H	0.176
12	H	0.176
13	H	0.176
14	H	0.176

	x	y	z
x	6.195	-0.041	0.000
y	-0.041	6.283	0.000
z	0.000	0.000	8.312

<r²>	141.519
(<r²>)^1/2	11.896

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

using model chemistry: B1B95/6-31G

States and conformations

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