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	-231.654134
Energy at 298.15K
HF Energy	-231.654134
Nuclear repulsion energy	238.497478

Atom	x (Å)	y (Å)	z (Å)
C1	-0.167	1.490	0.000
C2	-0.946	-1.333	0.000
C3	0.292	0.648	1.262
C4	0.292	0.648	-1.262
C5	0.292	-0.836	0.773
C6	0.292	-0.836	-0.773
H7	-1.133	-2.422	0.000
H8	-1.870	-0.727	0.000
H9	-1.274	1.601	0.000
H10	0.264	2.515	0.000
H11	-0.367	0.820	2.143
H12	-0.367	0.820	-2.143
H13	1.327	0.931	-1.560
H14	1.327	0.931	1.560
H15	0.884	-1.574	1.347
H16	0.884	-1.574	-1.347

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.9285	1.5849	1.5849	2.4936	2.4936	4.0294	2.7957	1.1122	1.1119	2.2545	2.2545	2.2313	2.2313	3.5084	3.5084
C2	2.9285		2.6550	2.6550	1.5420	1.5420	1.1049	1.1046	2.9522	4.0337	3.0927	3.0927	3.5680	3.5680	2.2854	2.2854
C3	1.5849	2.6550		2.5239	1.5622	2.5186	3.6119	2.8560	2.2252	2.2536	1.1141	3.4728	3.0192	1.1143	2.3013	3.4780
C4	1.5849	2.6550	2.5239		2.5186	1.5622	3.6119	2.8560	2.2252	2.2536	3.4728	1.1141	1.1143	3.0192	3.4780	2.3013
C5	2.4936	1.5420	1.5622	2.5186		1.5465	2.2678	2.2985	2.9978	3.4389	2.2482	3.4181	3.1047	2.1942	1.1070	2.3222
C6	2.4936	1.5420	2.5186	1.5622	1.5465		2.2678	2.2985	2.9978	3.4389	3.4181	2.2482	2.1942	3.1047	2.3222	1.1070
H7	4.0294	1.1049	3.6119	3.6119	2.2678	2.2678		1.8482	4.0255	5.1307	3.9613	3.9613	4.4420	4.4420	2.5692	2.5692
H8	2.7957	1.1046	2.8560	2.8560	2.2985	2.2985	1.8482		2.4035	3.8816	3.0407	3.0407	3.9253	3.9253	3.1807	3.1807
H9	1.1122	2.9522	2.2252	2.2252	2.9978	2.9978	4.0255	2.4035		1.7890	2.4545	2.4545	3.1061	3.1061	4.0685	4.0685
H10	1.1119	4.0337	2.2536	2.2536	3.4389	3.4389	5.1307	3.8816	1.7890		2.8044	2.8044	2.4639	2.4639	4.3497	4.3497
H11	2.2545	3.0927	1.1141	3.4728	2.2482	3.4181	3.9613	3.0407	2.4545	2.8044		4.2867	4.0742	1.7960	2.8166	4.4141
H12	2.2545	3.0927	3.4728	1.1141	3.4181	2.2482	3.9613	3.0407	2.4545	2.8044	4.2867		1.7960	4.0742	4.4141	2.8166
H13	2.2313	3.5680	3.0192	1.1143	3.1047	2.1942	4.4420	3.9253	3.1061	2.4639	4.0742	1.7960		3.1198	3.8635	2.5534
H14	2.2313	3.5680	1.1143	3.0192	2.1942	3.1047	4.4420	3.9253	3.1061	2.4639	1.7960	4.0742	3.1198		2.5534	3.8635
H15	3.5084	2.2854	2.3013	3.4780	1.1070	2.3222	2.5692	3.1807	4.0685	4.3497	2.8166	4.4141	3.8635	2.5534		2.6945
H16	3.5084	2.2854	3.4780	2.3013	2.3222	1.1070	2.5692	3.1807	4.0685	4.3497	4.4141	2.8166	2.5534	3.8635	2.6945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.805	C1	C3	H11	112.112
C1	C3	H14	110.292	C1	C4	C6	104.805
C1	C4	H12	112.112	C1	C4	H13	110.292
C2	C5	C3	117.584	C2	C5	C6	59.904
C2	C5	H15	118.329	C2	C6	C4	117.584
C2	C6	C5	59.904	C2	C6	H16	118.329
C3	C1	C4	105.538	C3	C1	H9	109.944
C3	C1	H10	112.171	C3	C5	C6	108.230
C3	C5	H15	118.120	C4	C1	H9	109.944
C4	C1	H10	112.171	C4	C6	C5	108.230
C4	C6	H16	118.120	C5	C2	C6	60.193
C5	C2	H7	116.950	C5	C2	H8	119.648
C5	C3	H11	113.228	C5	C3	H14	108.982
C5	C6	H16	121.235	C6	C2	H7	116.950
C6	C2	H8	119.648	C6	C4	H12	113.228
C6	C4	H13	108.982	C6	C5	H15	121.235
H7	C2	H8	113.538	H9	C1	H10	107.094
H11	C3	H14	107.404	H12	C4	H13	107.404

Number	Element	Mulliken
1	C	-0.130
2	C	-0.163
3	C	-0.128
4	C	-0.128
5	C	-0.080
6	C	-0.080
7	H	0.076
8	H	0.075
9	H	0.067
10	H	0.069
11	H	0.069
12	H	0.069
13	H	0.069
14	H	0.069
15	H	0.073
16	H	0.073

All results from a given calculation for C₆H₁₀ (Bicyclo[3.1.0]hexane)

using model chemistry: BLYP/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

	x	y	z	Total
	0.117	0.144	0.000	0.185
CHELPG
AIM
ESP

	x	y	z
x	4.500	0.212	0.000
y	0.212	5.089	0.000
z	0.000	0.000	4.819

<r²>	146.388
(<r²>)^1/2	12.099

All results from a given calculation for C6H10 (Bicyclo[3.1.0]hexane)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₆H₁₀ (Bicyclo[3.1.0]hexane)