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	-232.754988
Energy at 298.15K	-232.762005
HF Energy	-231.848849
Nuclear repulsion energy	193.587158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3284	3110	0.00
2	A_g	3187	3018	0.00
3	A_g	3178	3010	0.00
4	A_g	3169	3001	0.00
5	A_g	1709	1619	0.00
6	A_g	1634	1547	0.00
7	A_g	1449	1372	0.00
8	A_g	1346	1275	0.00
9	A_g	1324	1254	0.00
10	A_g	1236	1171	0.00
11	A_g	959	908	0.00
12	A_g	449	425	0.00
13	A_g	353	334	0.00
14	A_u	1034	979	89.92
15	A_u	946	896	3.06
16	A_u	880	833	90.95
17	A_u	695	658	11.93
18	A_u	245	232	2.56
19	A_u	93	88	0.51
20	B_g	1006	952	0.00
21	B_g	879	833	0.00
22	B_g	854	809	0.00
23	B_g	601	569	0.00
24	B_g	196	186	0.00
25	B_u	3284	3110	22.61
26	B_u	3187	3018	15.12
27	B_u	3180	3012	38.53
28	B_u	3171	3003	1.58
29	B_u	1690	1600	10.42
30	B_u	1485	1406	5.90
31	B_u	1336	1265	4.14
32	B_u	1298	1229	0.47
33	B_u	1174	1112	6.87
34	B_u	991	939	2.86
35	B_u	548	519	3.35
36	B_u	148	140	1.55

Atom	x (Å)	y (Å)
C1	0.000	0.677
C2	0.000	-0.677
C3	1.206	1.486
C4	-1.206	-1.486
C5	1.204	2.833
C6	-1.204	-2.833
H7	0.954	-1.206
H8	-0.954	1.206
H9	2.158	0.956
H10	-2.158	-0.956
H11	2.127	3.401
H12	-2.127	-3.401
H13	-0.275	-3.395
H14	0.275	3.395

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3538	1.4520	2.4762	2.4690	3.7103	2.1112	1.0910	2.1758	2.7058	3.4558	4.5989	4.0815	2.7323
C2	1.3538		2.4762	1.4520	3.7103	2.4690	1.0910	2.1112	2.7058	2.1758	4.5989	3.4558	2.7323	4.0815
C3	1.4520	2.4762		3.8272	1.3466	4.9453	2.7042	2.1775	1.0901	4.1563	2.1247	5.9148	5.1009	2.1241
C4	2.4762	1.4520	3.8272		4.9453	1.3466	2.1775	2.7042	4.1563	1.0901	5.9148	2.1247	2.1241	5.1009
C5	2.4690	3.7103	1.3466	4.9453		6.1556	4.0468	2.7018	2.1057	5.0647	1.0840	7.0673	6.4011	1.0860
C6	3.7103	2.4690	4.9453	1.3466	6.1556		2.7018	4.0468	5.0647	2.1057	7.0673	1.0840	1.0860	6.4011
H7	2.1112	1.0910	2.7042	2.1775	4.0468	2.7018		3.0760	2.4746	3.1219	4.7540	3.7824	2.5102	4.6516
H8	1.0910	2.1112	2.1775	2.7042	2.7018	4.0468	3.0760		3.1219	2.4746	3.7824	4.7540	4.6516	2.5102
H9	2.1758	2.7058	1.0901	4.1563	2.1057	5.0647	2.4746	3.1219		4.7200	2.4452	6.1104	4.9848	3.0819
H10	2.7058	2.1758	4.1563	1.0901	5.0647	2.1057	3.1219	2.4746	4.7200		6.1104	2.4452	3.0819	4.9848
H11	3.4558	4.5989	2.1247	5.9148	1.0840	7.0673	4.7540	3.7824	2.4452	6.1104		8.0220	7.2078	1.8522
H12	4.5989	3.4558	5.9148	2.1247	7.0673	1.0840	3.7824	4.7540	6.1104	2.4452	8.0220		1.8522	7.2078
H13	4.0815	2.7323	5.1009	2.1241	6.4011	1.0860	2.5102	4.6516	4.9848	3.0819	7.2078	1.8522		6.8129
H14	2.7323	4.0815	2.1241	5.1009	1.0860	6.4011	4.6516	2.5102	3.0819	4.9848	1.8522	7.2078	6.8129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.866	C1	C2	H7	119.036
C1	C3	C5	123.787	C1	C3	H9	117.014
C2	C1	C3	123.866	C2	C1	H8	119.036
C2	C4	C6	123.787	C2	C4	H10	117.014
C3	C1	H8	117.098	C3	C5	H11	121.515
C3	C5	H14	121.285	C4	C2	H7	117.098
C4	C6	H12	121.515	C4	C6	H13	121.285
C5	C3	H9	119.199	C6	C4	H10	119.199
H11	C5	H14	117.201	H12	C6	H13	117.201

All results from a given calculation for C₆H₈ ((E)-hexa-1,3,5-triene)

using model chemistry: MP2=FULL/6-311G*

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

All results from a given calculation for C6H8 ((E)-hexa-1,3,5-triene)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₆H₈ ((E)-hexa-1,3,5-triene)