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	-57.986172
Energy at 298.15K	-57.997729
Nuclear repulsion energy	148.657268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3359	3017	65.60
2	A'	3315	2977	79.83
3	A'	3293	2957	64.04
4	A'	3238	2908	50.58
5	A'	3204	2877	197.13
6	A'	3177	2853	73.40
7	A'	1669	1498	2.99
8	A'	1648	1480	1.18
9	A'	1606	1442	8.41
10	A'	1551	1393	50.25
11	A'	1429	1283	9.81
12	A'	1339	1202	200.73
13	A'	1300	1167	70.34
14	A'	1213	1089	19.03
15	A'	1091	980	46.08
16	A'	992	890	14.27
17	A'	911	818	12.61
18	A'	701	630	7.01
19	A'	523	469	0.51
20	A'	452	406	12.79
21	A'	268	241	2.50
22	A"	3309	2972	78.23
23	A"	3195	2869	35.66
24	A"	1644	1477	2.65
25	A"	1592	1429	44.04
26	A"	1530	1374	0.12
27	A"	1488	1336	2.37
28	A"	1453	1305	1.94
29	A"	1372	1232	54.97
30	A"	1336	1200	0.05
31	A"	1231	1106	111.26
32	A"	1125	1010	51.01
33	A"	1000	898	14.53
34	A"	967	868	0.06
35	A"	492	442	8.26
36	A"	274	246	3.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.610	-1.214	0.000
O2	0.015	-0.757	1.160
O3	0.015	-0.757	-1.160
C4	0.015	0.654	1.247
C5	0.015	0.654	-1.247
C6	0.679	1.256	0.000
H7	-0.545	-2.295	0.000
H8	-1.661	-0.896	0.000
H9	0.550	0.913	2.156
H10	-1.016	1.015	1.341
H11	0.550	0.913	-2.156
H12	-1.016	1.015	-1.341
H13	1.739	1.005	0.000
H14	0.578	2.344	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3938	1.3938	2.3314	2.3314	2.7864	1.0832	1.0979	3.2432	2.6325	3.2432	2.6325	3.2312	3.7507
O2	1.3938		2.3190	1.4145	2.7902	2.4169	2.0054	2.0423	2.0175	2.0581	3.7512	3.2335	2.7247	3.3584
O3	1.3938	2.3190		2.7902	1.4145	2.4169	2.0054	2.0423	3.7512	3.2335	2.0175	2.0581	2.7247	3.3584
C4	2.3314	1.4145	2.7902		2.4944	1.5361	3.2507	2.6015	1.0864	1.0960	3.4552	2.8091	2.1571	2.1742
C5	2.3314	2.7902	1.4145	2.4944		1.5361	3.2507	2.6015	3.4552	2.8091	1.0864	1.0960	2.1571	2.1742
C6	2.7864	2.4169	2.4169	1.5361	1.5361		3.7564	3.1797	2.1874	2.1750	2.1874	2.1750	1.0898	1.0919
H7	1.0832	2.0054	2.0054	3.2507	3.2507	3.7564		1.7894	4.0173	3.6021	4.0173	3.6021	4.0131	4.7727
H8	1.0979	2.0423	2.0423	2.6015	2.6015	3.1797	1.7894		3.5793	2.4221	3.5793	2.4221	3.8956	3.9386
H9	3.2432	2.0175	3.7512	1.0864	3.4552	2.1874	4.0173	3.5793		1.7687	4.3128	3.8334	2.4644	2.5881
H10	2.6325	2.0581	3.2335	1.0960	2.8091	2.1750	3.6021	2.4221	1.7687		3.8334	2.6819	3.0645	2.4712
H11	3.2432	3.7512	2.0175	3.4552	1.0864	2.1874	4.0173	3.5793	4.3128	3.8334		1.7687	2.4644	2.5881
H12	2.6325	3.2335	2.0581	2.8091	1.0960	2.1750	3.6021	2.4221	3.8334	2.6819	1.7687		3.0645	2.4712
H13	3.2312	2.7247	2.7247	2.1571	2.1571	1.0898	4.0131	3.8956	2.4644	3.0645	2.4644	3.0645		1.7723
H14	3.7507	3.3584	3.3584	2.1742	2.1742	1.0919	4.7727	3.9386	2.5881	2.4712	2.5881	2.4712	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	112.237	C1	O3	C5	112.237
O2	C1	O3	112.586	O2	C1	H7	107.452
O2	C1	H8	109.525	O2	C4	C6	109.930
O2	C4	H9	106.823	O2	C4	H10	109.482
O3	C1	H7	107.452	O3	C1	H8	109.525
O3	C5	C6	109.930	O3	C5	H11	106.823
O3	C5	H12	109.482	C4	C6	C5	108.570
C4	C6	H13	109.287	C4	C6	H14	110.512
C5	C6	H13	109.287	C5	C6	H14	110.512
C6	C4	H9	111.903	C6	C4	H10	110.327
C6	C5	H11	111.903	C6	C5	H12	110.327
H7	C1	H8	110.256	H9	C4	H10	108.284
H11	C5	H12	108.284	H13	C6	H14	108.652

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

using model chemistry: HF/CEP-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	-0.109
2	O	-0.331
3	O	-0.331
4	C	-0.064
5	C	-0.064
6	C	-0.125
7	H	0.199
8	H	0.112
9	H	0.173
10	H	0.078
11	H	0.173
12	H	0.078
13	H	0.100
14	H	0.109

	x	y	z	Total
	-0.985	2.309	0.000	2.510
CHELPG
AIM
ESP

	x	y	z
x	5.861	0.419	0.000
y	0.419	6.670	0.000
z	0.000	0.000	6.410

<r²>	115.585
(<r²>)^1/2	10.751

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

using model chemistry: HF/CEP-31G*

States and conformations

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