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	-307.563990
Energy at 298.15K	-307.574977
Nuclear repulsion energy	260.590200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3020	3004	0.00
2	A_g	2906	2891	0.00
3	A_g	1451	1443	0.00
4	A_g	1369	1361	0.00
5	A_g	1280	1273	0.00
6	A_g	1106	1100	0.00
7	A_g	968	963	0.00
8	A_g	799	794	0.00
9	A_g	425	423	0.00
10	A_g	401	399	0.00
11	A_u	3019	3003	96.46
12	A_u	2899	2884	63.84
13	A_u	1441	1433	0.73
14	A_u	1344	1337	16.15
15	A_u	1234	1227	28.45
16	A_u	1075	1069	25.42
17	A_u	1057	1051	154.29
18	A_u	854	849	24.32
19	A_u	243	242	0.87
20	B_g	3019	3003	0.00
21	B_g	2910	2895	0.00
22	B_g	1440	1432	0.00
23	B_g	1316	1309	0.00
24	B_g	1194	1188	0.00
25	B_g	1061	1055	0.00
26	B_g	829	825	0.00
27	B_g	474	471	0.00
28	B_u	3019	3003	51.10
29	B_u	2915	2899	188.56
30	B_u	1446	1439	11.97
31	B_u	1360	1353	6.59
32	B_u	1270	1263	8.45
33	B_u	1024	1018	7.69
34	B_u	831	826	70.18
35	B_u	594	591	12.88
36	B_u	258	257	20.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.768	1.190
C2	0.000	0.768	-1.190
C3	0.000	-0.768	1.190
C4	0.000	-0.768	-1.190
O5	-0.645	-1.280	0.000
O6	0.645	1.280	0.000
H7	-1.042	1.146	1.243
H8	-1.042	1.146	-1.243
H9	1.042	-1.146	-1.243
H10	1.042	-1.146	1.243
H11	0.572	1.166	-2.043
H12	0.572	1.166	2.043
H13	-0.572	-1.166	-2.043
H14	-0.572	-1.166	2.043

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3800	1.5356	2.8325	2.4548	1.4471	1.1096	2.6738	3.2663	2.1796	3.3074	1.1015	3.8105	2.1895
C2	2.3800		2.8325	1.5356	2.4548	1.4471	2.6738	1.1096	2.1796	3.2663	1.1015	3.3074	2.1895	3.8105
C3	1.5356	2.8325		2.3800	1.4471	2.4548	2.1796	3.2663	2.6738	1.1096	3.8105	2.1895	3.3074	1.1015
C4	2.8325	1.5356	2.3800		1.4471	2.4548	3.2663	2.1796	1.1096	2.6738	2.1895	3.8105	1.1015	3.3074
O5	2.4548	2.4548	1.4471	1.4471		2.8666	2.7549	2.7549	2.0994	2.0994	3.4114	3.4114	2.0477	2.0477
O6	1.4471	1.4471	2.4548	2.4548	2.8666		2.0994	2.0994	2.7549	2.7549	2.0477	2.0477	3.4114	3.4114
H7	1.1096	2.6738	2.1796	3.2663	2.7549	2.0994		2.4865	3.9720	3.0975	3.6613	1.8012	4.0455	2.4910
H8	2.6738	1.1096	3.2663	2.1796	2.7549	2.0994	2.4865		3.0975	3.9720	1.8012	3.6613	2.4910	4.0455
H9	3.2663	2.1796	2.6738	1.1096	2.0994	2.7549	3.9720	3.0975		2.4865	2.4910	4.0455	1.8012	3.6613
H10	2.1796	3.2663	1.1096	2.6738	2.0994	2.7549	3.0975	3.9720	2.4865		4.0455	2.4910	3.6613	1.8012
H11	3.3074	1.1015	3.8105	2.1895	3.4114	2.0477	3.6613	1.8012	2.4910	4.0455		4.0864	2.5970	4.8418
H12	1.1015	3.3074	2.1895	3.8105	3.4114	2.0477	1.8012	3.6613	4.0455	2.4910	4.0864		4.8418	2.5970
H13	3.8105	2.1895	3.3074	1.1015	2.0477	3.4114	4.0455	2.4910	1.8012	3.6613	2.5970	4.8418		4.0864
H14	2.1895	3.8105	1.1015	3.3074	2.0477	3.4114	2.4910	4.0455	3.6613	1.8012	4.8418	2.5970	4.0864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.736	C1	C3	H10	109.924
C1	C3	H14	111.182	C1	O6	C2	110.640
C2	C4	O5	110.736	C2	C4	H9	109.924
C2	C4	H13	111.182	C3	C1	O6	110.736
C3	C1	H7	109.924	C3	C1	H12	111.182
C3	O5	C4	110.640	C4	C2	O6	110.736
C4	C2	H8	109.924	C4	C2	H11	111.182
O5	C3	H10	109.693	O5	C3	H14	106.128
O5	C4	H9	109.693	O5	C4	H13	106.128
O6	C1	H7	109.693	O6	C1	H12	106.128
O6	C2	H8	109.693	O6	C2	H11	106.128
H7	C1	H12	109.096	H8	C2	H11	109.096
H9	C4	H13	109.096	H10	C3	H14	109.096

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

using model chemistry: BLYP/6-31+G**

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	-0.105
2	C	-0.105
3	C	-0.105
4	C	-0.105
5	O	-0.326
6	O	-0.326
7	H	0.134
8	H	0.134
9	H	0.134
10	H	0.134
11	H	0.134
12	H	0.134
13	H	0.134
14	H	0.134

<r²>	143.802
(<r²>)^1/2	11.992

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

using model chemistry: BLYP/6-31+G**

States and conformations

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