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	-233.130037
Energy at 298.15K	-233.138657
HF Energy	-232.877420
Nuclear repulsion energy	217.765027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3207	3044	0.00
2	A_g	3029	2875	0.00
3	A_g	1773	1683	0.00
4	A_g	1523	1446	0.00
5	A_g	1250	1187	0.00
6	A_g	872	828	0.00
7	A_g	546	518	0.00
8	A_u	1237	1175	0.00
9	A_u	998	948	0.00
10	A_u	379	360	0.00
11	B_1g	3183	3022	0.00
12	B_1g	1435	1362	0.00
13	B_1g	1395	1324	0.00
14	B_1g	1069	1015	0.00
15	B_1g	581	552	0.00
16	B_1u	3045	2890	56.91
17	B_1u	1019	967	19.31
18	B_1u	642	609	56.09
19	B_1u	115	109	0.77
20	B_2g	3046	2891	0.00
21	B_2g	1022	970	0.00
22	B_2g	985	935	0.00
23	B_2g	393	373	0.00
24	B_2u	3205	3042	84.47
25	B_2u	1728	1641	4.94
26	B_2u	1418	1346	0.06
27	B_2u	1202	1140	0.00
28	B_2u	964	915	0.05
29	B_3g	1246	1183	0.00
30	B_3g	730	693	0.00
31	B_3u	3183	3022	19.18
32	B_3u	3030	2876	90.30
33	B_3u	1526	1449	2.54
34	B_3u	1469	1394	0.00
35	B_3u	982	932	0.40
36	B_3u	913	866	8.44

Atom	x (Å)	y (Å)	z (Å)
C1	1.504	0.000	0.000
C2	-1.504	0.000	0.000
C3	-0.669	1.253	0.000
C4	0.669	1.253	0.000
C5	-0.669	-1.253	0.000
C6	0.669	-1.253	0.000
H7	1.209	-2.198	0.000
H8	-1.209	-2.198	0.000
H9	1.209	2.198	0.000
H10	-1.209	2.198	0.000
H11	2.175	0.000	0.871
H12	-2.175	0.000	0.871
H13	2.175	0.000	-0.871
H14	-2.175	0.000	-0.871

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0084	2.5084	1.5061	2.5084	1.5061	2.2175	3.4914	2.2175	3.4914	1.0999	3.7814	1.0999	3.7814
C2	3.0084		1.5061	2.5084	1.5061	2.5084	3.4914	2.2175	3.4914	2.2175	3.7814	1.0999	3.7814	1.0999
C3	2.5084	1.5061		1.3374	2.5063	2.8408	3.9286	3.4929	2.1017	1.0881	3.2278	2.1447	3.2278	2.1447
C4	1.5061	2.5084	1.3374		2.8408	2.5063	3.4929	3.9286	1.0881	2.1017	2.1447	3.2278	2.1447	3.2278
C5	2.5084	1.5061	2.5063	2.8408		1.3374	2.1017	1.0881	3.9286	3.4929	3.2278	2.1447	3.2278	2.1447
C6	1.5061	2.5084	2.8408	2.5063	1.3374		1.0881	2.1017	3.4929	3.9286	2.1447	3.2278	2.1447	3.2278
H7	2.2175	3.4914	3.9286	3.4929	2.1017	1.0881		2.4174	4.3955	5.0164	2.5542	4.1281	2.5542	4.1281
H8	3.4914	2.2175	3.4929	3.9286	1.0881	2.1017	2.4174		5.0164	4.3955	4.1281	2.5542	4.1281	2.5542
H9	2.2175	3.4914	2.1017	1.0881	3.9286	3.4929	4.3955	5.0164		2.4174	2.5542	4.1281	2.5542	4.1281
H10	3.4914	2.2175	1.0881	2.1017	3.4929	3.9286	5.0164	4.3955	2.4174		4.1281	2.5542	4.1281	2.5542
H11	1.0999	3.7814	3.2278	2.1447	3.2278	2.1447	2.5542	4.1281	2.5542	4.1281		4.3508	1.7428	4.6869
H12	3.7814	1.0999	2.1447	3.2278	2.1447	3.2278	4.1281	2.5542	4.1281	2.5542	4.3508		4.6869	1.7428
H13	1.0999	3.7814	3.2278	2.1447	3.2278	2.1447	2.5542	4.1281	2.5542	4.1281	1.7428	4.6869		4.3508
H14	3.7814	1.0999	2.1447	3.2278	2.1447	3.2278	4.1281	2.5542	4.1281	2.5542	4.6869	1.7428	4.3508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.692	C1	C4	H9	116.555
C1	C6	C5	123.692	C1	C6	H7	116.555
C2	C3	C4	123.692	C2	C3	H10	116.555
C2	C5	C6	123.692	C2	C5	H8	116.555
C3	C2	C5	112.616	C3	C2	H12	109.785
C3	C2	H14	109.785	C3	C4	H9	119.753
C4	C1	C6	112.616	C4	C1	H11	109.785
C4	C1	H13	109.785	C4	C3	H10	119.753
C5	C2	H12	109.785	C5	C2	H14	109.785
C5	C6	H7	119.753	C6	C1	H11	109.785
C6	C1	H13	109.785	C6	C5	H8	119.753
H11	C1	H13	104.792	H12	C2	H14	104.792

All results from a given calculation for C₆H₈ (1,4-Cyclohexadiene)

using model chemistry: B2PLYP/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	-0.347
2	C	-0.347
3	C	-0.134
4	C	-0.134
5	C	-0.134
6	C	-0.134
7	H	0.145
8	H	0.145
9	H	0.145
10	H	0.145
11	H	0.162
12	H	0.162
13	H	0.162
14	H	0.162

<r²>	144.969
(<r²>)^1/2	12.040

All results from a given calculation for C6H8 (1,4-Cyclohexadiene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₈ (1,4-Cyclohexadiene)