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	-307.570301
Energy at 298.15K	-307.581601
Nuclear repulsion energy	265.155724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3030	31.22
2	A'	3117	3008	28.08
3	A'	3108	3000	23.86
4	A'	3053	2946	18.28
5	A'	2967	2863	110.48
6	A'	2908	2807	88.53
7	A'	1481	1429	5.06
8	A'	1466	1415	0.87
9	A'	1437	1387	7.27
10	A'	1399	1350	21.89
11	A'	1309	1263	6.76
12	A'	1208	1165	139.20
13	A'	1184	1143	57.45
14	A'	1106	1067	7.20
15	A'	1010	975	39.55
16	A'	927	895	10.17
17	A'	856	826	11.60
18	A'	650	627	4.30
19	A'	492	475	0.52
20	A'	431	416	9.93
21	A'	266	257	1.60
22	A"	3112	3003	42.01
23	A"	2959	2856	23.09
24	A"	1466	1415	9.80
25	A"	1428	1378	13.36
26	A"	1378	1330	0.94
27	A"	1353	1305	0.89
28	A"	1322	1276	1.23
29	A"	1251	1207	30.65
30	A"	1219	1177	0.54
31	A"	1093	1055	58.54
32	A"	1043	1007	72.49
33	A"	929	896	19.34
34	A"	896	865	0.21
35	A"	464	448	6.29
36	A"	262	253	1.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.619	-1.200	0.000
O2	0.018	-0.763	1.169
O3	0.018	-0.763	-1.169
C4	0.018	0.655	1.238
C5	0.018	0.655	-1.238
C6	0.680	1.247	0.000
H7	-0.575	-2.297	0.000
H8	-1.681	-0.857	0.000
H9	0.551	0.923	2.162
H10	-1.026	1.026	1.328
H11	0.551	0.923	-2.162
H12	-1.026	1.026	-1.328
H13	1.750	0.984	0.000
H14	0.596	2.347	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4009	1.4009	2.3192	2.3192	2.7708	1.0976	1.1160	3.2481	2.6236	3.2481	2.6236	3.2223	3.7492
O2	1.4009		2.3382	1.4198	2.7941	2.4186	2.0172	2.0641	2.0286	2.0777	3.7717	3.2442	2.7245	3.3728
O3	1.4009	2.3382		2.7941	1.4198	2.4186	2.0172	2.0641	3.7717	3.2442	2.0286	2.0777	2.7245	3.3728
C4	2.3192	1.4198	2.7941		2.4769	1.5245	3.2551	2.5891	1.0996	1.1117	3.4524	2.7950	2.1552	2.1754
C5	2.3192	2.7941	1.4198	2.4769		1.5245	3.2551	2.5891	3.4524	2.7950	1.0996	1.1117	2.1552	2.1754
C6	2.7708	2.4186	2.4186	1.5245	1.5245		3.7599	3.1628	2.1900	2.1735	2.1900	2.1735	1.1022	1.1028
H7	1.0976	2.0172	2.0172	3.2551	3.2551	3.7599		1.8154	4.0386	3.6064	4.0386	3.6064	4.0213	4.7891
H8	1.1160	2.0641	2.0641	2.5891	2.5891	3.1628	1.8154		3.5810	2.3950	3.5810	2.3950	3.8940	3.9305
H9	3.2481	2.0286	3.7717	1.0996	3.4524	2.1900	4.0386	3.5810		1.7871	4.3240	3.8307	2.4734	2.5890
H10	2.6236	2.0777	3.2442	1.1117	2.7950	2.1735	3.6064	2.3950	1.7871		3.8307	2.6551	3.0782	2.4778
H11	3.2481	3.7717	2.0286	3.4524	1.0996	2.1900	4.0386	3.5810	4.3240	3.8307		1.7871	2.4734	2.5890
H12	2.6236	3.2442	2.0777	2.7950	1.1117	2.1735	3.6064	2.3950	3.8307	2.6551	1.7871		3.0782	2.4778
H13	3.2223	2.7245	2.7245	2.1552	2.1552	1.1022	4.0213	3.8940	2.4734	3.0782	2.4734	3.0782		1.7864
H14	3.7492	3.3728	3.3728	2.1754	2.1754	1.1028	4.7891	3.9305	2.5890	2.4778	2.5890	2.4778	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.611	C1	O3	C5	110.611
O2	C1	O3	113.138	O2	C1	H7	107.054
O2	C1	H8	109.668	O2	C4	C6	110.409
O2	C4	H9	106.566	O2	C4	H10	109.726
O3	C1	H7	107.054	O3	C1	H8	109.668
O3	C5	C6	110.409	O3	C5	H11	106.566
O3	C5	H12	109.726	C4	C6	C5	108.652
C4	C6	H13	109.209	C4	C6	H14	110.762
C5	C6	H13	109.209	C5	C6	H14	110.762
C6	C4	H9	112.123	C6	C4	H10	110.083
C6	C5	H11	112.123	C6	C5	H12	110.083
H7	C1	H8	110.183	H9	C4	H10	107.833
H11	C5	H12	107.833	H13	C6	H14	108.219

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

using model chemistry: B3PW91/cc-pVDZ

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	0.260
2	O	-0.320
3	O	-0.320
4	C	0.091
5	C	0.091
6	C	-0.077
7	H	0.048
8	H	0.007
9	H	0.044
10	H	0.023
11	H	0.044
12	H	0.023
13	H	0.053
14	H	0.033

	x	y	z	Total
	-0.606	1.746	0.000	1.848
CHELPG
AIM
ESP

	x	y	z
x	6.811	0.492	0.000
y	0.492	7.724	0.000
z	0.000	0.000	7.254

<r²>	138.938
(<r²>)^1/2	11.787

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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