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	-307.562625
Energy at 298.15K	-307.573925
Nuclear repulsion energy	265.300484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3014	34.64
2	A'	3127	2997	30.41
3	A'	3118	2988	22.42
4	A'	3066	2938	18.41
5	A'	2981	2857	107.21
6	A'	2925	2803	83.36
7	A'	1520	1456	5.89
8	A'	1505	1442	0.25
9	A'	1474	1413	5.48
10	A'	1418	1359	22.54
11	A'	1325	1270	5.54
12	A'	1218	1167	118.78
13	A'	1193	1143	73.80
14	A'	1121	1074	11.47
15	A'	1018	976	39.25
16	A'	927	888	10.90
17	A'	857	822	9.67
18	A'	650	623	5.00
19	A'	490	470	0.58
20	A'	435	417	9.96
21	A'	268	257	1.96
22	A"	3120	2990	44.56
23	A"	2973	2850	21.96
24	A"	1503	1441	5.70
25	A"	1450	1390	15.02
26	A"	1393	1335	0.95
27	A"	1370	1313	0.20
28	A"	1339	1283	1.35
29	A"	1262	1210	31.19
30	A"	1234	1183	0.15
31	A"	1095	1049	65.32
32	A"	1043	999	66.81
33	A"	931	893	20.02
34	A"	903	865	0.10
35	A"	464	445	7.24
36	A"	265	254	1.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.619	-1.201	0.000
O2	0.016	-0.763	1.171
O3	0.016	-0.763	-1.171
C4	0.016	0.656	1.239
C5	0.016	0.656	-1.239
C6	0.684	1.246	0.000
H7	-0.575	-2.291	0.000
H8	-1.674	-0.859	0.000
H9	0.544	0.925	2.158
H10	-1.022	1.025	1.319
H11	0.544	0.925	-2.158
H12	-1.022	1.025	-1.319
H13	1.746	0.979	0.000
H14	0.604	2.340	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4017	1.4017	2.3202	2.3202	2.7720	1.0916	1.1094	3.2442	2.6185	3.2442	2.6185	3.2164	3.7454
O2	1.4017		2.3410	1.4205	2.7959	2.4194	2.0138	2.0583	2.0254	2.0729	3.7690	3.2365	2.7201	3.3679
O3	1.4017	2.3410		2.7959	1.4205	2.4194	2.0138	2.0583	3.7690	3.2365	2.0254	2.0729	2.7201	3.3679
C4	2.3202	1.4205	2.7959		2.4772	1.5259	3.2510	2.5855	1.0934	1.1049	3.4477	2.7853	2.1520	2.1714
C5	2.3202	2.7959	1.4205	2.4772		1.5259	3.2510	2.5855	3.4477	2.7853	1.0934	1.1049	2.1520	2.1714
C6	2.7720	2.4194	2.4194	1.5259	1.5259		3.7550	3.1608	2.1863	2.1679	2.1863	2.1679	1.0952	1.0964
H7	1.0916	2.0138	2.0138	3.2510	3.2510	3.7550		1.8057	4.0313	3.5970	4.0313	3.5970	4.0107	4.7788
H8	1.1094	2.0583	2.0583	2.5855	2.5855	3.1608	1.8057		3.5714	2.3904	3.5714	2.3904	3.8828	3.9265
H9	3.2442	2.0254	3.7690	1.0934	3.4477	2.1863	4.0313	3.5714		1.7786	4.3159	3.8148	2.4710	2.5811
H10	2.6185	2.0729	3.2365	1.1049	2.7853	2.1679	3.5970	2.3904	1.7786		3.8148	2.6390	3.0667	2.4723
H11	3.2442	3.7690	2.0254	3.4477	1.0934	2.1863	4.0313	3.5714	4.3159	3.8148		1.7786	2.4710	2.5811
H12	2.6185	3.2365	2.0729	2.7853	1.1049	2.1679	3.5970	2.3904	3.8148	2.6390	1.7786		3.0667	2.4723
H13	3.2164	2.7201	2.7201	2.1520	2.1520	1.0952	4.0107	3.8828	2.4710	3.0667	2.4710	3.0667		1.7764
H14	3.7454	3.3679	3.3679	2.1714	2.1714	1.0964	4.7788	3.9265	2.5811	2.4723	2.5811	2.4723	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.597	C1	O3	C5	110.597
O2	C1	O3	113.247	O2	C1	H7	107.080
O2	C1	H8	109.558	O2	C4	C6	110.344
O2	C4	H9	106.627	O2	C4	H10	109.708
O3	C1	H7	107.080	O3	C1	H8	109.558
O3	C5	C6	110.344	O3	C5	H11	106.627
O3	C5	H12	109.708	C4	C6	C5	108.523
C4	C6	H13	109.271	C4	C6	H14	110.727
C5	C6	H13	109.271	C5	C6	H14	110.727
C6	C4	H9	112.107	C6	C4	H10	109.952
C6	C5	H11	112.107	C6	C5	H12	109.952
H7	C1	H8	110.250	H9	C4	H10	108.013
H11	C5	H12	108.013	H13	C6	H14	108.300

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

using model chemistry: B3PW91/6-31G**

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	0.228
2	O	-0.473
3	O	-0.473
4	C	-0.008
5	C	-0.008
6	C	-0.265
7	H	0.140
8	H	0.091
9	H	0.139
10	H	0.107
11	H	0.139
12	H	0.107
13	H	0.151
14	H	0.125

	x	y	z	Total
	-0.659	1.886	0.000	1.997
CHELPG
AIM
ESP

	x	y	z
x	6.551	0.454	0.000
y	0.454	7.513	0.000
z	0.000	0.000	7.010

<r²>	138.713
(<r²>)^1/2	11.778

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

using model chemistry: B3PW91/6-31G**

States and conformations

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