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	-303.622035
Energy at 298.15K	-303.632958
Nuclear repulsion energy	259.206673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3095	0.44
2	A'	3443	3040	4.00
3	A'	3410	3011	1.78
4	A'	3387	2990	0.14
5	A'	3297	2912	18.74
6	A'	3210	2834	32.08
7	A'	1655	1462	1.00
8	A'	1642	1450	2.62
9	A'	1612	1424	2.20
10	A'	1519	1342	23.85
11	A'	1396	1232	3.92
12	A'	1261	1113	7.35
13	A'	1229	1085	37.27
14	A'	1149	1014	1.25
15	A'	1027	907	16.53
16	A'	972	859	2.96
17	A'	905	799	0.40
18	A'	633	559	3.76
19	A'	488	431	1.89
20	A'	426	376	7.74
21	A'	245	217	1.18
22	A"	3441	3038	0.32
23	A"	3296	2910	8.58
24	A"	1645	1453	0.01
25	A"	1529	1350	13.92
26	A"	1497	1322	0.47
27	A"	1439	1271	9.16
28	A"	1393	1230	0.15
29	A"	1322	1167	14.79
30	A"	1279	1130	0.01
31	A"	1197	1057	27.28
32	A"	1110	980	18.81
33	A"	981	866	10.65
34	A"	971	857	0.97
35	A"	485	428	3.49
36	A"	268	237	1.67

Atom	x (Å)	y (Å)	z (Å)
C1	-0.676	-1.175	0.000
O2	0.026	-0.800	1.222
O3	0.026	-0.800	-1.222
C4	0.026	0.663	1.259
C5	0.026	0.663	-1.259
C6	0.711	1.260	0.000
H7	-0.729	-2.283	0.000
H8	-1.713	-0.749	0.000
H9	0.568	0.953	2.177
H10	-1.012	1.055	1.330
H11	0.568	0.953	-2.177
H12	-1.012	1.055	-1.330
H13	1.778	0.996	0.000
H14	0.621	2.356	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4581	1.4581	2.3354	2.3354	2.8020	1.1101	1.1216	3.2882	2.6178	3.2882	2.6178	3.2758	3.7614
O2	1.4581		2.4448	1.4641	2.8808	2.4920	2.0645	2.1261	2.0687	2.1285	3.8630	3.3218	2.7913	3.4370
O3	1.4581	2.4448		2.8808	1.4641	2.4920	2.0645	2.1261	3.8630	3.3218	2.0687	2.1285	2.7913	3.4370
C4	2.3354	1.4641	2.8808		2.5178	1.5527	3.2918	2.5694	1.1049	1.1115	3.4902	2.8167	2.1829	2.1922
C5	2.3354	2.8808	1.4641	2.5178		1.5527	3.2918	2.5694	3.4902	2.8167	1.1049	1.1115	2.1829	2.1922
C6	2.8020	2.4920	2.4920	1.5527	1.5527		3.8248	3.1485	2.2029	2.1866	2.2029	2.1866	1.0986	1.0997
H7	1.1101	2.0645	2.0645	3.2918	3.2918	3.8248		1.8234	4.1103	3.6046	4.1103	3.6046	4.1275	4.8319
H8	1.1216	2.1261	2.1261	2.5694	2.5694	3.1485	1.8234		3.5832	2.3480	3.5832	2.3480	3.9026	3.8847
H9	3.2882	2.0687	3.8630	1.1049	3.4902	2.2029	4.1103	3.5832		1.7958	4.3534	3.8479	2.4904	2.5903
H10	2.6178	2.1285	3.3218	1.1115	2.8167	2.1866	3.6046	2.3480	1.7958		3.8479	2.6603	3.0912	2.4762
H11	3.2882	3.8630	2.0687	3.4902	1.1049	2.2029	4.1103	3.5832	4.3534	3.8479		1.7958	2.4904	2.5903
H12	2.6178	3.3218	2.1285	2.8167	1.1115	2.1866	3.6046	2.3480	3.8479	2.6603	1.7958		3.0912	2.4762
H13	3.2758	2.7913	2.7913	2.1829	2.1829	1.0986	4.1275	3.9026	2.4904	3.0912	2.4904	3.0912		1.7850
H14	3.7614	3.4370	3.4370	2.1922	2.1922	1.0997	4.8319	3.8847	2.5903	2.4762	2.5903	2.4762	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	106.108	C1	O3	C5	106.108
O2	C1	O3	113.933	O2	C1	H7	106.216
O2	C1	H8	110.333	O2	C4	C6	111.353
O2	C4	H9	106.435	O2	C4	H10	110.718
O3	C1	H7	106.216	O3	C1	H8	110.333
O3	C5	C6	111.353	O3	C5	H11	106.435
O3	C5	H12	110.718	C4	C6	C5	108.339
C4	C6	H13	109.645	C4	C6	H14	110.313
C5	C6	H13	109.645	C5	C6	H14	110.313
C6	C4	H9	110.841	C6	C4	H10	109.193
C6	C5	H11	110.841	C6	C5	H12	109.193
H7	C1	H8	109.586	H9	C4	H10	108.235
H11	C5	H12	108.235	H13	C6	H14	108.578

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

using model chemistry: B1B95/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	0.032
2	O	-0.197
3	O	-0.197
4	C	-0.054
5	C	-0.054
6	C	-0.156
7	H	0.091
8	H	0.063
9	H	0.085
10	H	0.068
11	H	0.085
12	H	0.068
13	H	0.086
14	H	0.081

	x	y	z	Total
	-0.782	1.679	0.000	1.852
CHELPG
AIM
ESP

	x	y	z
x	3.374	0.434	0.000
y	0.434	4.492	0.000
z	0.000	0.000	4.019

<r²>	142.398
(<r²>)^1/2	11.933

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

using model chemistry: B1B95/STO-3G

States and conformations

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