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	-233.443009
Energy at 298.15K	-233.452225
HF Energy	-232.925420
Nuclear repulsion energy	204.269627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3137	3028	0.00
2	A_g	3119	3011	0.00
3	A_g	3112	3004	0.00
4	A_g	3009	2904	0.00
5	A_g	1693	1634	0.00
6	A_g	1541	1487	0.00
7	A_g	1463	1412	0.00
8	A_g	1376	1329	0.00
9	A_g	1334	1288	0.00
10	A_g	1202	1160	0.00
11	A_g	1110	1072	0.00
12	A_g	950	917	0.00
13	A_g	427	412	0.00
14	A_g	330	318	0.00
15	A_u	3095	2988	67.76
16	A_u	1517	1464	18.21
17	A_u	1088	1050	0.35
18	A_u	995	961	107.48
19	A_u	712	687	2.82
20	A_u	212	205	2.27
21	A_u	152	146	0.57
22	A_u	96	93	1.86
23	B_g	3095	2988	0.00
24	B_g	1517	1464	0.00
25	B_g	1092	1054	0.00
26	B_g	950	917	0.00
27	B_g	802	774	0.00
28	B_g	329	318	0.00
29	B_g	174	168	0.00
30	B_u	3139	3030	136.20
31	B_u	3124	3015	10.34
32	B_u	3113	3005	29.30
33	B_u	3008	2904	89.03
34	B_u	1641	1584	3.50
35	B_u	1537	1483	22.15
36	B_u	1462	1411	9.65
37	B_u	1349	1302	2.67
38	B_u	1291	1246	0.34
39	B_u	1104	1066	4.45
40	B_u	945	912	19.46
41	B_u	543	524	0.09
42	B_u	137	132	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	1.147	-3.043	0.000
C2	-1.147	3.043	0.000
C3	0.000	0.743	0.000
C4	0.000	-0.743	0.000
C5	-1.137	1.514	0.000
C6	1.137	-1.514	0.000
H7	0.116	-3.440	0.000
H8	-0.116	3.440	0.000
H9	1.670	-3.437	0.892
H10	1.670	-3.437	-0.892
H11	-1.670	3.437	0.892
H12	-1.670	3.437	-0.892
H13	0.982	1.240	0.000
H14	-0.982	-1.240	0.000
H15	-2.115	1.011	0.000
H16	2.115	-1.011	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.5041	3.9558	2.5705	5.0974	1.5289	1.1047	6.6052	1.1061	1.1061	7.1219	7.1219	4.2859	2.7902	5.2041	2.2504
C2	6.5041		2.5705	3.9558	1.5289	5.0974	6.6052	1.1047	7.1219	7.1219	1.1061	1.1061	2.7902	4.2859	2.2504	5.2041
C3	3.9558	2.5705		1.4855	1.3737	2.5270	4.1845	2.7000	4.5884	4.5884	3.2928	3.2928	1.1005	2.2123	2.1323	2.7481
C4	2.5705	3.9558	1.4855		2.5270	1.3737	2.7000	4.1845	3.2928	3.2928	4.5884	4.5884	2.2123	1.1005	2.7481	2.1323
C5	5.0974	1.5289	1.3737	2.5270		3.7866	5.1103	2.1796	5.7607	5.7607	2.1855	2.1855	2.1363	2.7582	1.1002	4.1175
C6	1.5289	5.0974	2.5270	1.3737	3.7866		2.1796	5.1103	2.1855	2.1855	5.7607	5.7607	2.7582	2.1363	4.1175	1.1002
H7	1.1047	6.6052	4.1845	2.7000	5.1103	2.1796		6.8843	1.7913	1.7913	7.1611	7.1611	4.7592	2.4593	4.9797	3.1456
H8	6.6052	1.1047	2.7000	4.1845	2.1796	5.1103	6.8843		7.1611	7.1611	1.7913	1.7913	2.4593	4.7592	3.1456	4.9797
H9	1.1061	7.1219	4.5884	3.2928	5.7607	2.1855	1.7913	7.1611		1.7833	7.6423	7.8476	4.8103	3.5574	5.9086	2.6223
H10	1.1061	7.1219	4.5884	3.2928	5.7607	2.1855	1.7913	7.1611	1.7833		7.8476	7.6423	4.8103	3.5574	5.9086	2.6223
H11	7.1219	1.1061	3.2928	4.5884	2.1855	5.7607	7.1611	1.7913	7.6423	7.8476		1.7833	3.5574	4.8103	2.6223	5.9086
H12	7.1219	1.1061	3.2928	4.5884	2.1855	5.7607	7.1611	1.7913	7.8476	7.6423	1.7833		3.5574	4.8103	2.6223	5.9086
H13	4.2859	2.7902	1.1005	2.2123	2.1363	2.7582	4.7592	2.4593	4.8103	4.8103	3.5574	3.5574		3.1629	3.1056	2.5204
H14	2.7902	4.2859	2.2123	1.1005	2.7582	2.1363	2.4593	4.7592	3.5574	3.5574	4.8103	4.8103	3.1629		2.5204	3.1056
H15	5.2041	2.2504	2.1323	2.7481	1.1002	4.1175	4.9797	3.1456	5.9086	5.9086	2.6223	2.6223	3.1056	2.5204		4.6894
H16	2.2504	5.2041	2.7481	2.1323	4.1175	1.1002	3.1456	4.9797	2.6223	2.6223	5.9086	5.9086	2.5204	3.1056	4.6894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	124.557	C1	C6	H16	116.792
C2	C5	C3	124.557	C2	C5	H15	116.792
C3	C4	C6	124.164	C3	C4	H14	116.842
C3	C5	H15	118.651	C4	C3	C5	124.164
C4	C3	H13	116.842	C4	C6	H16	118.651
C5	C2	H8	110.677	C5	C2	H11	111.064
C5	C2	H12	111.064	C5	C3	H13	118.994
C6	C1	H7	110.677	C6	C1	H9	111.064
C6	C1	H10	111.064	C6	C4	H14	118.994
H7	C1	H9	108.235	H7	C1	H10	108.235
H8	C2	H11	108.235	H8	C2	H12	108.235
H9	C1	H10	107.437	H11	C2	H12	107.437

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

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

using model chemistry: MP2/SDD

States and conformations

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