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	-39.497368
Energy at 298.15K	-39.506373
HF Energy	-38.720280
Nuclear repulsion energy	115.797695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3059	70.01
2	A'	3203	3052	0.00
3	A'	3188	3038	0.00
4	A'	3182	3032	27.29
5	A'	3169	3019	12.65
6	A'	3163	3014	0.00
7	A'	3061	2917	0.16
8	A'	3061	2917	63.11
9	A'	1702	1622	0.00
10	A'	1644	1566	9.67
11	A'	1531	1458	0.00
12	A'	1526	1454	20.84
13	A'	1479	1409	0.00
14	A'	1454	1385	10.20
15	A'	1442	1374	0.00
16	A'	1375	1310	5.40
17	A'	1311	1249	0.00
18	A'	1275	1215	0.69
19	A'	1185	1129	0.00
20	A'	1101	1049	0.18
21	A'	1015	967	0.00
22	A'	935	891	23.13
23	A'	924	880	0.00
24	A'	632	602	0.00
25	A'	514	490	13.62
26	A'	276	263	0.00
27	A'	190	181	0.21
28	A"	3135	2987	41.59
29	A"	3135	2987	3.32
30	A"	1516	1444	15.59
31	A"	1516	1444	0.00
32	A"	1062	1012	0.00
33	A"	1060	1010	5.11
34	A"	904	861	0.00
35	A"	882	841	0.00
36	A"	731	696	0.00
37	A"	661	630	85.38
38	A"	420	400	0.00
39	A"	280	267	0.07
40	A"	65	62	0.00
41	A"	64	61	0.91
42	A"	39	37	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	0.941	-2.608	0.000
C2	1.105	-1.529	0.000
H3	-0.966	-1.238	0.000
C4	-0.000	-0.734	0.000
H5	0.966	1.238	0.000
C6	0.000	0.734	0.000
H7	-0.941	2.608	0.000
C8	-1.105	1.529	0.000
H9	-2.661	0.004	0.000
H10	-3.070	1.486	0.882
H11	-3.070	1.486	-0.882
C12	-2.552	1.090	0.000
H13	2.661	-0.004	0.000
H14	3.070	-1.486	0.882
H15	3.070	-1.486	-0.882
C16	2.552	-1.090	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0915	2.3480	2.0971	3.8459	3.4720	5.5454	4.6151	4.4494	5.7985	5.7985	5.0868	3.1210	2.5630	2.5630	2.2131
C2	1.0915		2.0905	1.3608	2.7701	2.5181	4.6151	3.7723	4.0656	5.2239	5.2239	4.4974	2.1792	2.1545	2.1545	1.5122
H3	2.3480	2.0905		1.0890	3.1395	2.1954	3.8459	2.7701	2.1014	3.5528	3.5528	2.8168	3.8308	4.1379	4.1379	3.5203
C4	2.0971	1.3608	1.0890		2.1954	1.4680	3.4720	2.5181	2.7615	3.8894	3.8894	3.1366	2.7594	3.2811	3.2811	2.5763
H5	3.8459	2.7701	3.1395	2.1954		1.0890	2.3480	2.0905	3.8308	4.1379	4.1379	3.5203	2.1014	3.5527	3.5527	2.8168
C6	3.4720	2.5181	2.1954	1.4680	1.0890		2.0971	1.3608	2.7594	3.2811	3.2811	2.5763	2.7614	3.8894	3.8894	3.1366
H7	5.5454	4.6151	3.8459	3.4720	2.3480	2.0971		1.0915	3.1210	2.5630	2.5630	2.2131	4.4494	5.7985	5.7985	5.0868
C8	4.6151	3.7723	2.7701	2.5181	2.0905	1.3608	1.0915		2.1792	2.1545	2.1545	1.5122	4.0655	5.2239	5.2239	4.4974
H9	4.4494	4.0656	2.1014	2.7615	3.8308	2.7594	3.1210	2.1792		1.7724	1.7724	1.0918	5.3221	5.9864	5.9864	5.3262
H10	5.7985	5.2239	3.5528	3.8894	4.1379	3.2811	2.5630	2.1545	1.7724		1.7648	1.0970	5.9864	6.8204	7.0450	6.2459
H11	5.7985	5.2239	3.5528	3.8894	4.1379	3.2811	2.5630	2.1545	1.7724	1.7648		1.0970	5.9864	7.0450	6.8204	6.2459
C12	5.0868	4.4974	2.8168	3.1366	3.5203	2.5763	2.2131	1.5122	1.0918	1.0970	1.0970		5.3262	6.2459	6.2459	5.5494
H13	3.1210	2.1792	3.8308	2.7594	2.1014	2.7614	4.4494	4.0655	5.3221	5.9864	5.9864	5.3262		1.7724	1.7724	1.0918
H14	2.5630	2.1545	4.1379	3.2811	3.5527	3.8894	5.7985	5.2239	5.9864	6.8204	7.0450	6.2459	1.7724		1.7648	1.0970
H15	2.5630	2.1545	4.1379	3.2811	3.5527	3.8894	5.7985	5.2239	5.9864	7.0450	6.8204	6.2459	1.7724	1.7648		1.0970
C16	2.2131	1.5122	3.5203	2.5763	2.8168	3.1366	5.0868	4.4974	5.3262	6.2459	6.2459	5.5494	1.0918	1.0970	1.0970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.131	H1	C2	C16	115.480
C2	C4	H3	116.707	C2	C4	C6	125.743
C2	C16	H13	112.622	C2	C16	H14	110.318
C2	C16	H15	110.318	H3	C4	C6	117.550
C4	C2	C16	127.389	C4	C6	H5	117.550
C4	C6	C8	125.743	H5	C6	C8	116.707
C6	C8	H7	117.131	C6	C8	C12	127.389
H7	C8	C12	115.480	C8	C12	H9	112.622
C8	C12	H10	110.317	C8	C12	H11	110.317
H9	C12	H10	108.145	H9	C12	H11	108.145
H10	C12	H11	107.103	H13	C16	H14	108.145
H13	C16	H15	108.145	H14	C16	H15	107.102

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (Z,Z)-)

using model chemistry: MP2/CEP-121G*

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 C6H10 (2,4-Hexadiene, (Z,Z)-)

using model chemistry: MP2/CEP-121G*

States and conformations

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (Z,Z)-)