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	-307.301897
Energy at 298.15K	-307.313044
Nuclear repulsion energy	263.348134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3063	3021	32.28
2	A'	3052	3011	27.47
3	A'	3042	3000	21.00
4	A'	2992	2951	18.81
5	A'	2896	2857	106.24
6	A'	2834	2795	85.90
7	A'	1466	1445	6.35
8	A'	1452	1432	0.21
9	A'	1427	1408	5.15
10	A'	1368	1349	20.98
11	A'	1282	1265	4.57
12	A'	1169	1153	47.45
13	A'	1141	1125	116.57
14	A'	1082	1067	16.66
15	A'	980	967	35.63
16	A'	896	884	9.93
17	A'	828	817	10.51
18	A'	626	617	4.04
19	A'	475	468	0.48
20	A'	431	425	8.99
21	A'	265	261	1.74
22	A"	3043	3001	43.19
23	A"	2888	2849	21.33
24	A"	1452	1432	5.30
25	A"	1398	1379	13.42
26	A"	1344	1325	0.44
27	A"	1323	1305	0.19
28	A"	1293	1275	0.97
29	A"	1218	1201	24.09
30	A"	1191	1175	0.36
31	A"	1031	1017	17.15
32	A"	994	980	108.71
33	A"	895	882	25.84
34	A"	873	861	0.05
35	A"	451	445	6.38
36	A"	262	258	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.627	-1.202	0.000
O2	0.017	-0.771	1.184
O3	0.017	-0.771	-1.184
C4	0.017	0.661	1.244
C5	0.017	0.661	-1.244
C6	0.693	1.249	0.000
H7	-0.594	-2.301	0.000
H8	-1.687	-0.842	0.000
H9	0.544	0.934	2.172
H10	-1.030	1.035	1.318
H11	0.544	0.934	-2.172
H12	-1.030	1.035	-1.318
H13	1.760	0.973	0.000
H14	0.620	2.351	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4150	1.4150	2.3315	2.3315	2.7842	1.1001	1.1187	3.2640	2.6269	3.2640	2.6269	3.2295	3.7660
O2	1.4150		2.3676	1.4337	2.8193	2.4373	2.0289	2.0759	2.0402	2.0914	3.8013	3.2581	2.7351	3.3934
O3	1.4150	2.3676		2.8193	1.4337	2.4373	2.0289	2.0759	3.8013	3.2581	2.0402	2.0914	2.7351	3.3934
C4	2.3315	1.4337	2.8193		2.4890	1.5334	3.2710	2.5907	1.1015	1.1137	3.4681	2.7931	2.1644	2.1838
C5	2.3315	2.8193	1.4337	2.4890		1.5334	3.2710	2.5907	3.4681	2.7931	1.1015	1.1137	2.1644	2.1838
C6	2.7842	2.4373	2.4373	1.5334	1.5334		3.7767	3.1680	2.2003	2.1795	2.2003	2.1795	1.1029	1.1044
H7	1.1001	2.0289	2.0289	3.2710	3.2710	3.7767		1.8234	4.0598	3.6134	4.0598	3.6134	4.0323	4.8086
H8	1.1187	2.0759	2.0759	2.5907	2.5907	3.1680	1.8234		3.5847	2.3855	3.5847	2.3855	3.8955	3.9395
H9	3.2640	2.0402	3.8013	1.1015	3.4681	2.2003	4.0598	3.5847		1.7935	4.3450	3.8302	2.4901	2.5951
H10	2.6269	2.0914	3.2581	1.1137	2.7931	2.1795	3.6134	2.3855	1.7935		3.8302	2.6361	3.0863	2.4886
H11	3.2640	3.8013	2.0402	3.4681	1.1015	2.2003	4.0598	3.5847	4.3450	3.8302		1.7935	2.4901	2.5951
H12	2.6269	3.2581	2.0914	2.7931	1.1137	2.1795	3.6134	2.3855	3.8302	2.6361	1.7935		3.0863	2.4886
H13	3.2295	2.7351	2.7351	2.1644	2.1644	1.1029	4.0323	3.8955	2.4901	3.0863	2.4901	3.0863		1.7893
H14	3.7660	3.3934	3.3934	2.1838	2.1838	1.1044	4.8086	3.9395	2.5951	2.4886	2.5951	2.4886	1.7893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	109.851	C1	O3	C5	109.851
O2	C1	O3	113.563	O2	C1	H7	106.875
O2	C1	H8	109.471	O2	C4	C6	110.417
O2	C4	H9	106.438	O2	C4	H10	109.731
O3	C1	H7	106.875	O3	C1	H8	109.471
O3	C5	C6	110.417	O3	C5	H11	106.438
O3	C5	H12	109.731	C4	C6	C5	108.506
C4	C6	H13	109.284	C4	C6	H14	110.715
C5	C6	H13	109.284	C5	C6	H14	110.715
C6	C4	H9	112.212	C6	C4	H10	109.831
C6	C5	H11	112.212	C6	C5	H12	109.831
H7	C1	H8	110.526	H9	C4	H10	108.121
H11	C5	H12	108.121	H13	C6	H14	108.313

All results from a given calculation for C₄H₈O₂ (1,3-Dioxane)

using model chemistry: PBEPBE/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	0.200
2	O	-0.423
3	O	-0.423
4	C	-0.011
5	C	-0.011
6	C	-0.236
7	H	0.126
8	H	0.081
9	H	0.126
10	H	0.098
11	H	0.126
12	H	0.098
13	H	0.138
14	H	0.113

	x	y	z	Total
	-0.575	1.781	0.000	1.871
CHELPG
AIM
ESP

	x	y	z
x	6.756	0.510	0.000
y	0.510	7.845	0.000
z	0.000	0.000	7.309

<r²>	140.445
(<r²>)^1/2	11.851

All results from a given calculation for C4H8O2 (1,3-Dioxane)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₄H₈O₂ (1,3-Dioxane)