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	-233.815634
Energy at 298.15K	-233.825037
HF Energy	-232.996914
Nuclear repulsion energy	207.898870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3195	2999	0.00
2	A_g	3183	2988	0.00
3	A_g	3175	2980	0.00
4	A_g	3090	2900	0.00
5	A_g	1805	1694	0.00
6	A_g	1557	1461	0.00
7	A_g	1479	1388	0.00
8	A_g	1403	1317	0.00
9	A_g	1365	1281	0.00
10	A_g	1232	1156	0.00
11	A_g	1150	1080	0.00
12	A_g	967	908	0.00
13	A_g	443	416	0.00
14	A_g	341	320	0.00
15	A_u	3152	2959	44.88
16	A_u	1539	1445	12.69
17	A_u	1098	1030	0.41
18	A_u	1030	967	63.45
19	A_u	761	714	3.18
20	A_u	226	212	1.40
21	A_u	162	152	0.22
22	A_u	99	92	1.13
23	B_g	3152	2958	0.00
24	B_g	1539	1445	0.00
25	B_g	1100	1032	0.00
26	B_g	981	921	0.00
27	B_g	848	796	0.00
28	B_g	342	321	0.00
29	B_g	186	174	0.00
30	B_u	3196	3000	87.76
31	B_u	3187	2991	6.29
32	B_u	3175	2980	16.89
33	B_u	3089	2900	60.90
34	B_u	1754	1646	3.25
35	B_u	1553	1458	15.52
36	B_u	1474	1384	6.28
37	B_u	1376	1292	2.10
38	B_u	1308	1228	1.84
39	B_u	1130	1061	1.37
40	B_u	974	914	17.52
41	B_u	556	522	0.01
42	B_u	143	134	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	-0.328	-3.172	0.000
C2	0.328	3.172	0.000
C3	0.328	0.654	0.000
C4	-0.328	-0.654	0.000
C5	-0.330	1.822	0.000
C6	0.330	-1.822	0.000
H7	-1.418	-3.076	0.000
H8	1.418	3.076	0.000
H9	-0.035	-3.754	0.881
H10	-0.035	-3.754	-0.881
H11	0.035	3.754	0.881
H12	0.035	3.754	-0.881
H13	1.419	0.654	0.000
H14	-1.419	-0.654	0.000
H15	-1.421	1.814	0.000
H16	1.421	-1.814	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3770	3.8811	2.5179	4.9940	1.5011	1.0942	6.4872	1.0963	1.0963	6.9912	6.9912	4.2057	2.7439	5.1039	2.2140
C2	6.3770		2.5179	3.8811	1.5011	4.9940	6.4872	1.0942	6.9912	6.9912	1.0963	1.0963	2.7439	4.2057	2.2140	5.1039
C3	3.8811	2.5179		1.4625	1.3411	2.4762	4.1182	2.6565	4.5099	4.5099	3.2366	3.2366	1.0914	2.1821	2.0984	2.6989
C4	2.5179	3.8811	1.4625		2.4762	1.3411	2.6565	4.1182	3.2366	3.2366	4.5099	4.5099	2.1821	1.0914	2.6989	2.0984
C5	4.9940	1.5011	1.3411	2.4762		3.7041	5.0180	2.1511	5.6536	5.6536	2.1547	2.1547	2.1035	2.7054	1.0908	4.0359
C6	1.5011	4.9940	2.4762	1.3411	3.7041		2.1511	5.0180	2.1547	2.1547	5.6536	5.6536	2.7054	2.1035	4.0359	1.0908
H7	1.0942	6.4872	4.1182	2.6565	5.0180	2.1511		6.7746	1.7739	1.7739	7.0389	7.0389	4.6865	2.4222	4.8901	3.1068
H8	6.4872	1.0942	2.6565	4.1182	2.1511	5.0180	6.7746		7.0389	7.0389	1.7739	1.7739	2.4222	4.6865	3.1068	4.8901
H9	1.0963	6.9912	4.5099	3.2366	5.6536	2.1547	1.7739	7.0389		1.7629	7.5089	7.7130	4.7251	3.5074	5.8051	2.5815
H10	1.0963	6.9912	4.5099	3.2366	5.6536	2.1547	1.7739	7.0389	1.7629		7.7130	7.5089	4.7251	3.5074	5.8051	2.5815
H11	6.9912	1.0963	3.2366	4.5099	2.1547	5.6536	7.0389	1.7739	7.5089	7.7130		1.7629	3.5074	4.7251	2.5815	5.8051
H12	6.9912	1.0963	3.2366	4.5099	2.1547	5.6536	7.0389	1.7739	7.7130	7.5089	1.7629		3.5074	4.7251	2.5815	5.8051
H13	4.2057	2.7439	1.0914	2.1821	2.1035	2.7054	4.6865	2.4222	4.7251	4.7251	3.5074	3.5074		3.1251	3.0676	2.4679
H14	2.7439	4.2057	2.1821	1.0914	2.7054	2.1035	2.4222	4.6865	3.5074	3.5074	4.7251	4.7251	3.1251		2.4679	3.0676
H15	5.1039	2.2140	2.0984	2.6989	1.0908	4.0359	4.8901	3.1068	5.8051	5.8051	2.5815	2.5815	3.0676	2.4679		4.6082
H16	2.2140	5.1039	2.6989	2.0984	4.0359	1.0908	3.1068	4.8901	2.5815	2.5815	5.8051	5.8051	2.4679	3.0676	4.6082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	124.633	C1	C6	H16	116.448
C2	C5	C3	124.633	C2	C5	H15	116.448
C3	C4	C6	124.010	C3	C4	H14	116.637
C3	C5	H15	118.919	C4	C3	C5	124.010
C4	C3	H13	116.637	C4	C6	H16	118.919
C5	C2	H8	110.996	C5	C2	H11	111.157
C5	C2	H12	111.157	C5	C3	H13	119.353
C6	C1	H7	110.996	C6	C1	H9	111.157
C6	C1	H10	111.157	C6	C4	H14	119.353
H7	C1	H9	108.165	H7	C1	H10	108.165
H8	C2	H11	108.165	H8	C2	H12	108.165
H9	C1	H10	107.041	H11	C2	H12	107.041

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

using model chemistry: MP3/6-31G*

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

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

using model chemistry: MP3/6-31G*

States and conformations

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