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	-233.317430
Energy at 298.15K	-233.323573
Nuclear repulsion energy	189.112381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3041	3029	42.60
2	A₁	3020	3008	5.70
3	A₁	2935	2924	13.11
4	A₁	2120	2112	2.16
5	A₁	1459	1453	6.20
6	A₁	1367	1362	4.12
7	A₁	1346	1340	0.54
8	A₁	1079	1075	2.64
9	A₁	1050	1046	0.37
10	A₁	741	738	0.47
11	A₁	459	457	5.86
12	A₁	94	93	1.48
13	A₂	2970	2958	0.00
14	A₂	1444	1439	0.00
15	A₂	1017	1013	0.00
16	A₂	820	817	0.00
17	A₂	533	531	0.00
18	A₂	225	224	0.00
19	A₂	138	138	0.00
20	B₁	2970	2959	49.49
21	B₁	1445	1440	13.00
22	B₁	1013	1010	0.57
23	B₁	681	678	40.14
24	B₁	230	229	2.19
25	B₁	120	120	2.54
26	B₂	3041	3029	14.89
27	B₂	3021	3009	1.68
28	B₂	2935	2923	80.78
29	B₂	1650	1644	2.81
30	B₂	1447	1441	17.80
31	B₂	1365	1360	7.92
32	B₂	1256	1251	21.40
33	B₂	1061	1057	1.33
34	B₂	904	901	40.86
35	B₂	544	542	3.17
36	B₂	211	210	0.49

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.236	1.649
H2	0.884	3.496	0.745
H3	-0.884	3.496	0.745
H4	0.000	-2.236	1.649
H5	0.884	-3.496	0.745
H6	-0.884	-3.496	0.745
C7	0.000	2.837	0.731
C8	0.000	-2.837	0.731
H9	0.000	2.485	-1.470
H10	0.000	-2.485	-1.470
C11	0.000	-0.636	-0.504
C12	0.000	0.636	-0.504
C13	0.000	1.964	-0.506
C14	0.000	-1.964	-0.506

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7850	1.7850	4.4713	5.8692	5.8692	1.0970	5.1550	3.1287	5.6577	3.5886	2.6819	2.1713	4.7197
H2	1.7850		1.7689	5.8692	6.9917	7.2120	1.1029	6.3944	2.5909	6.4388	4.4060	3.2439	2.1667	5.6705
H3	1.7850	1.7689		5.8692	7.2120	6.9917	1.1029	6.3944	2.5909	6.4388	4.4060	3.2439	2.1667	5.6705
H4	4.4713	5.8692	5.8692		1.7850	1.7850	5.1550	1.0970	5.6577	3.1287	2.6819	3.5886	4.7197	2.1713
H5	5.8692	6.9917	7.2120	1.7850		1.7689	6.3944	1.1029	6.4388	2.5909	3.2439	4.4060	5.6705	2.1667
H6	5.8692	7.2120	6.9917	1.7850	1.7689		6.3944	1.1029	6.4388	2.5909	3.2439	4.4060	5.6705	2.1667
C7	1.0970	1.1029	1.1029	5.1550	6.3944	6.3944		5.6742	2.2294	5.7592	3.6859	2.5241	1.5141	4.9576
C8	5.1550	6.3944	6.3944	1.0970	1.1029	1.1029	5.6742		5.7592	2.2294	2.5241	3.6859	4.9576	1.5141
H9	3.1287	2.5909	2.5909	5.6577	6.4388	6.4388	2.2294	5.7592		4.9696	3.2668	2.0863	1.0963	4.5519
H10	5.6577	6.4388	6.4388	3.1287	2.5909	2.5909	5.7592	2.2294	4.9696		2.0863	3.2668	4.5519	1.0963
C11	3.5886	4.4060	4.4060	2.6819	3.2439	3.2439	3.6859	2.5241	3.2668	2.0863		1.2715	2.5995	1.3280
C12	2.6819	3.2439	3.2439	3.5886	4.4060	4.4060	2.5241	3.6859	2.0863	3.2668	1.2715		1.3280	2.5995
C13	2.1713	2.1667	2.1667	4.7197	5.6705	5.6705	1.5141	4.9576	1.0963	4.5519	2.5995	1.3280		3.9274
C14	4.7197	5.6705	5.6705	2.1713	2.1667	2.1667	4.9576	1.5141	4.5519	1.0963	1.3280	2.5995	3.9274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.467	H1	C7	H3	108.467
H1	C7	C13	111.523	H2	C7	H3	106.628
H2	C7	C13	110.794	H3	C7	C13	110.794
H4	C8	H5	108.467	H4	C8	H6	108.467
H4	C8	C14	111.523	H5	C8	H6	106.628
H5	C8	C14	110.794	H6	C8	C14	110.794
C7	C13	H9	116.393	C7	C13	C12	125.149
C8	C14	H10	116.393	C8	C14	C11	125.149
H9	C13	C12	118.458	H10	C14	C11	118.458
C11	C12	C13	179.922	C12	C11	C14	179.922

All results from a given calculation for C₆H₈ ((Z)-hexa-2,3,4-triene)

using model chemistry: BLYP/6-311G**

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

Number	Element	Mulliken
1	H	0.112
2	H	0.114
3	H	0.114
4	H	0.112
5	H	0.114
6	H	0.114
7	C	-0.261
8	C	-0.261
9	H	0.112
10	H	0.112
11	C	0.006
12	C	0.006
13	C	-0.197
14	C	-0.197

<r²>	268.725
(<r²>)^1/2	16.393

All results from a given calculation for C6H8 ((Z)-hexa-2,3,4-triene)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for C₆H₈ ((Z)-hexa-2,3,4-triene)