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	-301.994719
Energy at 298.15K	-302.006062
Nuclear repulsion energy	261.901828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3742	3055	0.53
2	A'	3692	3014	5.06
3	A'	3662	2990	1.93
4	A'	3620	2956	0.23
5	A'	3561	2907	12.21
6	A'	3508	2864	18.88
7	A'	1819	1485	0.97
8	A'	1798	1468	0.75
9	A'	1787	1459	5.17
10	A'	1690	1380	40.66
11	A'	1522	1242	5.12
12	A'	1408	1150	30.86
13	A'	1378	1125	9.19
14	A'	1255	1024	1.72
15	A'	1138	929	17.83
16	A'	1057	863	2.70
17	A'	996	813	0.42
18	A'	711	580	6.43
19	A'	537	439	1.94
20	A'	450	367	10.87
21	A'	254	207	1.37
22	A"	3689	3012	0.10
23	A"	3559	2906	5.86
24	A"	1809	1477	0.46
25	A"	1697	1386	23.04
26	A"	1662	1357	8.15
27	A"	1597	1304	13.76
28	A"	1525	1245	0.06
29	A"	1462	1194	20.83
30	A"	1413	1154	5.21
31	A"	1400	1143	0.60
32	A"	1229	1004	6.51
33	A"	1092	891	2.01
34	A"	1062	867	0.54
35	A"	536	437	4.34
36	A"	281	230	2.53

Atom	x (Å)	y (Å)	z (Å)
C1	-0.648	-1.196	0.000
O2	0.023	-0.781	1.196
O3	0.023	-0.781	-1.196
C4	0.023	0.657	1.258
C5	0.023	0.657	-1.258
C6	0.686	1.267	0.000
H7	-0.647	-2.294	0.000
H8	-1.695	-0.840	0.000
H9	0.574	0.936	2.159
H10	-1.002	1.037	1.355
H11	0.574	0.936	-2.159
H12	-1.002	1.037	-1.355
H13	1.747	1.031	0.000
H14	0.574	2.349	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4330	1.4330	2.3382	2.3382	2.8022	1.0981	1.1053	3.2719	2.6361	3.2719	2.6361	3.2715	3.7501
O2	1.4330		2.3919	1.4394	2.8441	2.4632	2.0420	2.0938	2.0449	2.0930	3.8094	3.2961	2.7729	3.3958
O3	1.4330	2.3919		2.8441	1.4394	2.4632	2.0420	2.0938	3.8094	3.2961	2.0449	2.0930	2.7729	3.3958
C4	2.3382	1.4394	2.8441		2.5157	1.5476	3.2774	2.6024	1.0928	1.0972	3.4726	2.8325	2.1670	2.1792
C5	2.3382	2.8441	1.4394	2.5157		1.5476	3.2774	2.6024	3.4726	2.8325	1.0928	1.0972	2.1670	2.1792
C6	2.8022	2.4632	2.4632	1.5476	1.5476		3.8034	3.1796	2.1876	2.1771	2.1876	2.1771	1.0870	1.0872
H7	1.0981	2.0420	2.0420	3.2774	3.2774	3.8034		1.7923	4.0734	3.6139	4.0734	3.6139	4.0983	4.8013
H8	1.1053	2.0938	2.0938	2.6024	2.6024	3.1796	1.7923		3.6005	2.4164	3.6005	2.4164	3.9178	3.9135
H9	3.2719	2.0449	3.8094	1.0928	3.4726	2.1876	4.0734	3.6005		1.7715	4.3189	3.8530	2.4596	2.5803
H10	2.6361	2.0930	3.2961	1.0972	2.8325	2.1771	3.6139	2.4164	1.7715		3.8530	2.7108	3.0650	2.4580
H11	3.2719	3.8094	2.0449	3.4726	1.0928	2.1876	4.0734	3.6005	4.3189	3.8530		1.7715	2.4596	2.5803
H12	2.6361	3.2961	2.0930	2.8325	1.0972	2.1771	3.6139	2.4164	3.8530	2.7108	1.7715		3.0650	2.4580
H13	3.2715	2.7729	2.7729	2.1670	2.1670	1.0870	4.0983	3.9178	2.4596	3.0650	2.4596	3.0650		1.7641
H14	3.7501	3.3958	3.3958	2.1792	2.1792	1.0872	4.8013	3.9135	2.5803	2.4580	2.5803	2.4580	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	108.989	C1	O3	C5	108.989
O2	C1	O3	113.145	O2	C1	H7	106.817
O2	C1	H8	110.489	O2	C4	C6	111.054
O2	C4	H9	106.922	O2	C4	H10	110.477
O3	C1	H7	106.817	O3	C1	H8	110.489
O3	C5	C6	111.054	O3	C5	H11	106.922
O3	C5	H12	110.477	C4	C6	C5	108.733
C4	C6	H13	109.432	C4	C6	H14	110.380
C5	C6	H13	109.432	C5	C6	H14	110.380
C6	C4	H9	110.707	C6	C4	H10	109.627
C6	C5	H11	110.707	C6	C5	H12	109.627
H7	C1	H8	108.870	H9	C4	H10	107.979
H11	C5	H12	107.979	H13	C6	H14	108.468

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

using model chemistry: HF/STO-3G

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	0.113
2	O	-0.248
3	O	-0.248
4	C	0.003
5	C	0.003
6	C	-0.122
7	H	0.078
8	H	0.048
9	H	0.070
10	H	0.051
11	H	0.070
12	H	0.051
13	H	0.069
14	H	0.064

	x	y	z	Total
	-0.873	1.801	0.000	2.001
CHELPG
AIM
ESP

	x	y	z
x	3.276	0.399	0.000
y	0.399	4.291	0.000
z	0.000	0.000	3.760

<r²>	140.837
(<r²>)^1/2	11.867

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

using model chemistry: HF/STO-3G

States and conformations

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