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	-232.249278
Energy at 298.15K	-232.256111
HF Energy	-231.737961
Nuclear repulsion energy	190.167172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3253	3140	0.00
2	A_g	3147	3037	0.00
3	A_g	3132	3023	0.00
4	A_g	3123	3015	0.00
5	A_g	1671	1613	0.00
6	A_g	1597	1542	0.00
7	A_g	1452	1401	0.00
8	A_g	1345	1298	0.00
9	A_g	1321	1275	0.00
10	A_g	1225	1183	0.00
11	A_g	942	909	0.00
12	A_g	437	422	0.00
13	A_g	345	333	0.00
14	A_u	1008	973	125.84
15	A_u	931	898	0.31
16	A_u	838	809	116.82
17	A_u	666	643	7.96
18	A_u	234	226	3.53
19	A_u	91	88	0.31
20	B_g	984	950	0.00
21	B_g	835	806	0.00
22	B_g	809	781	0.00
23	B_g	568	549	0.00
24	B_g	187	180	0.00
25	B_u	3253	3140	58.08
26	B_u	3147	3038	34.06
27	B_u	3135	3026	67.42
28	B_u	3127	3019	1.53
29	B_u	1649	1591	15.80
30	B_u	1497	1445	3.95
31	B_u	1335	1289	3.14
32	B_u	1301	1256	0.52
33	B_u	1146	1106	7.48
34	B_u	974	940	3.80
35	B_u	538	520	2.29
36	B_u	145	140	1.02

Atom	x (Å)	y (Å)
C1	0.000	0.689
C2	0.000	-0.689
C3	1.231	1.513
C4	-1.231	-1.513
C5	1.242	2.887
C6	-1.242	-2.887
H7	0.961	-1.225
H8	-0.961	1.225
H9	2.187	0.970
H10	-2.187	-0.970
H11	2.179	3.450
H12	-2.179	-3.450
H13	-0.312	-3.466
H14	0.312	3.466

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3789	1.4813	2.5234	2.5240	3.7858	2.1423	1.1002	2.2049	2.7455	3.5168	4.6779	4.1670	2.7939
C2	1.3789		2.5234	1.4813	3.7858	2.5240	1.1002	2.1423	2.7455	2.2049	4.6779	3.5168	2.7939	4.1670
C3	1.4813	2.5234		3.9015	1.3737	5.0474	2.7517	2.2109	1.0992	4.2251	2.1563	6.0218	5.2127	2.1581
C4	2.5234	1.4813	3.9015		5.0474	1.3737	2.2109	2.7517	4.2251	1.0992	6.0218	2.1563	2.1581	5.2127
C5	2.5240	3.7858	1.3737	5.0474		6.2853	4.1216	2.7593	2.1367	5.1609	1.0931	7.2012	6.5400	1.0954
C6	3.7858	2.5240	5.0474	1.3737	6.2853		2.7593	4.1216	5.1609	2.1367	7.2012	1.0931	1.0954	6.5400
H7	2.1423	1.1002	2.7517	2.2109	4.1216	2.7593		3.1142	2.5147	3.1582	4.8314	3.8481	2.5770	4.7357
H8	1.1002	2.1423	2.2109	2.7517	2.7593	4.1216	3.1142		3.1582	2.5147	3.8481	4.8314	4.7357	2.5770
H9	2.2049	2.7455	1.0992	4.2251	2.1367	5.1609	2.5147	3.1582		4.7851	2.4798	6.2129	5.0917	3.1213
H10	2.7455	2.2049	4.2251	1.0992	5.1609	2.1367	3.1582	2.5147	4.7851		6.2129	2.4798	3.1213	5.0917
H11	3.5168	4.6779	2.1563	6.0218	1.0931	7.2012	4.8314	3.8481	2.4798	6.2129		8.1610	7.3509	1.8667
H12	4.6779	3.5168	6.0218	2.1563	7.2012	1.0931	3.8481	4.8314	6.2129	2.4798	8.1610		1.8667	7.3509
H13	4.1670	2.7939	5.2127	2.1581	6.5400	1.0954	2.5770	4.7357	5.0917	3.1213	7.3509	1.8667		6.9598
H14	2.7939	4.1670	2.1581	5.2127	1.0954	6.5400	4.7357	2.5770	3.1213	5.0917	1.8667	7.3509	6.9598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.785	C1	C2	H7	119.142
C1	C3	C5	124.237	C1	C3	H9	116.623
C2	C1	C3	123.785	C2	C1	H8	119.142
C2	C4	C6	124.237	C2	C4	H10	116.623
C3	C1	H8	117.073	C3	C5	H11	121.473
C3	C5	H14	121.461	C4	C2	H7	117.073
C4	C6	H12	121.473	C4	C6	H13	121.461
C5	C3	H9	119.141	C6	C4	H10	119.141
H11	C5	H14	117.066	H12	C6	H13	117.066

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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