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	-231.860108
Energy at 298.15K	-231.869144
Nuclear repulsion energy	219.156923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3321	3007	0.00
2	A_g	3135	2839	0.00
3	A_g	1910	1729	0.00
4	A_g	1600	1449	0.00
5	A_g	1317	1193	0.00
6	A_g	903	817	0.00
7	A_g	575	521	0.00
8	A_u	1321	1196	0.00
9	A_u	1120	1014	0.00
10	A_u	419	380	0.00
11	B_1g	3292	2981	0.00
12	B_1g	1529	1385	0.00
13	B_1g	1477	1338	0.00
14	B_1g	1105	1001	0.00
15	B_1g	614	556	0.00
16	B_1u	3148	2851	75.08
17	B_1u	1096	993	30.88
18	B_1u	697	631	48.81
19	B_1u	149	135	0.53
20	B_2g	3149	2851	0.00
21	B_2g	1145	1037	0.00
22	B_2g	1055	956	0.00
23	B_2g	445	403	0.00
24	B_2u	3318	3004	91.84
25	B_2u	1863	1687	4.23
26	B_2u	1510	1367	0.31
27	B_2u	1265	1146	0.20
28	B_2u	1003	908	0.13
29	B_3g	1324	1199	0.00
30	B_3g	803	727	0.00
31	B_3u	3292	2981	24.79
32	B_3u	3135	2839	114.98
33	B_3u	1601	1450	0.77
34	B_3u	1552	1406	0.51
35	B_3u	1049	950	1.41
36	B_3u	943	854	8.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.492	0.000	0.000
C2	-1.492	0.000	0.000
C3	-0.658	1.251	0.000
C4	0.658	1.251	0.000
C5	-0.658	-1.251	0.000
C6	0.658	-1.251	0.000
H7	1.192	-2.187	0.000
H8	-1.192	-2.187	0.000
H9	1.192	2.187	0.000
H10	-1.192	2.187	0.000
H11	2.156	0.000	0.865
H12	-2.156	0.000	0.865
H13	2.156	0.000	-0.865
H14	-2.156	0.000	-0.865

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9838	2.4872	1.5036	2.4872	1.5036	2.2076	3.4623	2.2076	3.4623	1.0907	3.7488	1.0907	3.7488
C2	2.9838		1.5036	2.4872	1.5036	2.4872	3.4623	2.2076	3.4623	2.2076	3.7488	1.0907	3.7488	1.0907
C3	2.4872	1.5036		1.3155	2.5021	2.8268	3.9042	3.4795	2.0732	1.0779	3.1983	2.1349	3.1983	2.1349
C4	1.5036	2.4872	1.3155		2.8268	2.5021	3.4795	3.9042	1.0779	2.0732	2.1349	3.1983	2.1349	3.1983
C5	2.4872	1.5036	2.5021	2.8268		1.3155	2.0732	1.0779	3.9042	3.4795	3.1983	2.1349	3.1983	2.1349
C6	1.5036	2.4872	2.8268	2.5021	1.3155		1.0779	2.0732	3.4795	3.9042	2.1349	3.1983	2.1349	3.1983
H7	2.2076	3.4623	3.9042	3.4795	2.0732	1.0779		2.3842	4.3742	4.9818	2.5418	4.0915	2.5418	4.0915
H8	3.4623	2.2076	3.4795	3.9042	1.0779	2.0732	2.3842		4.9818	4.3742	4.0915	2.5418	4.0915	2.5418
H9	2.2076	3.4623	2.0732	1.0779	3.9042	3.4795	4.3742	4.9818		2.3842	2.5418	4.0915	2.5418	4.0915
H10	3.4623	2.2076	1.0779	2.0732	3.4795	3.9042	4.9818	4.3742	2.3842		4.0915	2.5418	4.0915	2.5418
H11	1.0907	3.7488	3.1983	2.1349	3.1983	2.1349	2.5418	4.0915	2.5418	4.0915		4.3113	1.7309	4.6458
H12	3.7488	1.0907	2.1349	3.1983	2.1349	3.1983	4.0915	2.5418	4.0915	2.5418	4.3113		4.6458	1.7309
H13	1.0907	3.7488	3.1983	2.1349	3.1983	2.1349	2.5418	4.0915	2.5418	4.0915	1.7309	4.6458		4.3113
H14	3.7488	1.0907	2.1349	3.1983	2.1349	3.1983	4.0915	2.5418	4.0915	2.5418	4.6458	1.7309	4.3113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.694	C1	C4	H9	116.585
C1	C6	C5	123.694	C1	C6	H7	116.585
C2	C3	C4	123.694	C2	C3	H10	116.585
C2	C5	C6	123.694	C2	C5	H8	116.585
C3	C2	C5	112.612	C3	C2	H12	109.731
C3	C2	H14	109.731	C3	C4	H9	119.721
C4	C1	C6	112.612	C4	C1	H11	109.731
C4	C1	H13	109.731	C4	C3	H10	119.721
C5	C2	H12	109.731	C5	C2	H14	109.731
C5	C6	H7	119.721	C6	C1	H11	109.731
C6	C1	H13	109.731	C6	C5	H8	119.721
H11	C1	H13	105.028	H12	C2	H14	105.028

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

using model chemistry: HF/6-31G(2df,p)

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	-0.281
2	C	-0.281
3	C	-0.123
4	C	-0.123
5	C	-0.123
6	C	-0.123
7	H	0.130
8	H	0.130
9	H	0.130
10	H	0.130
11	H	0.134
12	H	0.134
13	H	0.134
14	H	0.134

<r²>	143.527
(<r²>)^1/2	11.980

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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