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	-233.933585
Energy at 298.15K
HF Energy	-233.067723
Nuclear repulsion energy	213.700805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3060	51.42
2	A'	3219	3052	0.00
3	A'	3201	3035	0.00
4	A'	3195	3028	30.05
5	A'	3186	3020	1.77
6	A'	3180	3014	0.00
7	A'	3079	2919	2.50
8	A'	3079	2918	48.80
9	A'	1720	1630	0.00
10	A'	1663	1577	10.07
11	A'	1518	1439	0.00
12	A'	1514	1435	19.13
13	A'	1484	1407	0.00
14	A'	1445	1370	8.46
15	A'	1432	1358	0.00
16	A'	1385	1313	4.79
17	A'	1317	1248	0.00
18	A'	1280	1214	0.38
19	A'	1187	1126	0.00
20	A'	1103	1046	0.32
21	A'	1021	968	0.00
22	A'	941	892	24.24
23	A'	932	883	0.00
24	A'	640	606	0.00
25	A'	524	497	12.37
26	A'	280	265	0.00
27	A'	191	181	0.13
28	A"	3144	2980	15.90
29	A"	3144	2980	15.32
30	A"	1487	1410	13.00
31	A"	1487	1409	0.00
32	A"	1060	1005	0.00
33	A"	1057	1002	4.12
34	A"	861	816	0.00
35	A"	849	805	0.00
36	A"	650	616	0.00
37	A"	625	592	72.91
38	A"	349	330	0.00
39	A"	244	231	0.03
40	A"	64	61	0.00
41	A"	62	59	1.05
42	A"	41i	39i	0.01

Atom	x (Å)	y (Å)	z (Å)
H1	-0.974	2.476	0.000
C2	-1.109	1.455	0.000
H3	0.894	1.176	0.000
C4	0.000	0.683	0.000
H5	-0.894	-1.176	0.000
C6	-0.000	-0.683	0.000
H7	0.974	-2.477	0.000
C8	1.109	-1.455	0.000
H9	2.510	0.118	0.000
H10	3.002	-1.325	0.883
H11	3.002	-1.325	-0.883
C12	2.479	-0.966	0.000
H13	-2.510	-0.118	0.000
H14	-3.000	1.327	0.885
H15	-3.000	1.327	-0.885
C16	-2.480	0.966	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0300	2.2760	2.0404	3.6537	3.3065	5.3221	4.4493	4.2072	5.5712	5.5712	4.8763	3.0155	2.4922	2.4922	2.1326
C2	1.0300		2.0223	1.3510	2.6404	2.4090	4.4492	3.6591	3.8581	5.0406	5.0406	4.3290	2.1073	2.0923	2.0923	1.4555
H3	2.2760	2.0223		1.0211	2.9555	2.0637	3.6538	2.6405	1.9316	3.3881	3.3881	2.6654	3.6426	3.9968	3.9968	3.3804
C4	2.0404	1.3510	1.0211		2.0637	1.3668	3.3065	2.4090	2.5730	3.7182	3.7182	2.9782	2.6354	3.1937	3.1937	2.4957
H5	3.6537	2.6404	2.9555	2.0637		1.0211	2.2759	2.0223	3.6423	3.9977	3.9977	3.3803	1.9317	3.3889	3.3889	2.6654
C6	3.3065	2.4090	2.0637	1.3668	1.0211		2.0404	1.3510	2.6351	3.1942	3.1942	2.4956	2.5732	3.7184	3.7184	2.9782
H7	5.3221	4.4492	3.6538	3.3065	2.2759	2.0404		1.0300	3.0155	2.4935	2.4935	2.1325	4.2072	5.5715	5.5715	4.8763
C8	4.4493	3.6591	2.6405	2.4090	2.0223	1.3510	1.0300		2.1072	2.0929	2.0929	1.4554	3.8582	5.0407	5.0407	4.3290
H9	4.2072	3.8581	1.9316	2.5730	3.6423	2.6351	3.0155	2.1072		1.7619	1.7619	1.0850	5.0262	5.7106	5.7106	5.0614
H10	5.5712	5.0406	3.3881	3.7182	3.9977	3.1942	2.4935	2.0929	1.7619		1.7653	1.0866	5.7115	6.5621	6.7960	6.0064
H11	5.5712	5.0406	3.3881	3.7182	3.9977	3.1942	2.4935	2.0929	1.7619	1.7653		1.0866	5.7115	6.7960	6.5621	6.0064
C12	4.8763	4.3290	2.6654	2.9782	3.3803	2.4956	2.1325	1.4554	1.0850	1.0866	1.0866		5.0615	6.0059	6.0059	5.3224
H13	3.0155	2.1073	3.6426	2.6354	1.9317	2.5732	4.2072	3.8582	5.0262	5.7115	5.7115	5.0615		1.7639	1.7639	1.0850
H14	2.4922	2.0923	3.9968	3.1937	3.3889	3.7184	5.5715	5.0407	5.7106	6.5621	6.7960	6.0059	1.7639		1.7696	1.0882
H15	2.4922	2.0923	3.9968	3.1937	3.3889	3.7184	5.5715	5.0407	5.7106	6.7960	6.5621	6.0059	1.7639	1.7696		1.0882
C16	2.1326	1.4555	3.3804	2.4957	2.6654	2.9782	4.8763	4.3290	5.0614	6.0064	6.0064	5.3224	1.0850	1.0882	1.0882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.321	H1	C2	C16	117.157
C2	C4	H3	116.288	C2	C4	C6	124.840
C2	C16	H13	111.261	C2	C16	H14	109.843
C2	C16	H15	109.843	H3	C4	C6	118.872
C4	C2	C16	125.522	C4	C6	H5	118.871
C4	C6	C8	124.844	H5	C6	C8	116.285
C6	C8	H7	117.321	C6	C8	C12	125.519
H7	C8	C12	117.160	C8	C12	H9	111.256
C8	C12	H10	109.989	C8	C12	H11	109.989
H9	C12	H10	108.453	H9	C12	H11	108.453
H10	C12	H11	108.637	H13	C16	H14	108.520
H13	C16	H15	108.520	H14	C16	H15	108.799

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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