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	-38.722584
Energy at 298.15K	-38.732278
Nuclear repulsion energy	116.284431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3356	3032	78.18
2	A'	3349	3026	0.00
3	A'	3310	2990	0.00
4	A'	3307	2987	65.75
5	A'	3285	2968	31.97
6	A'	3281	2964	0.00
7	A'	3181	2874	0.00
8	A'	3181	2873	120.51
9	A'	1866	1686	0.00
10	A'	1793	1619	11.79
11	A'	1624	1468	0.00
12	A'	1621	1464	14.73
13	A'	1587	1433	0.00
14	A'	1559	1408	3.61
15	A'	1542	1393	0.00
16	A'	1480	1337	18.78
17	A'	1398	1263	0.00
18	A'	1362	1230	1.54
19	A'	1254	1133	0.00
20	A'	1168	1055	0.37
21	A'	1063	960	0.00
22	A'	973	879	19.62
23	A'	955	862	0.00
24	A'	665	601	0.00
25	A'	548	495	15.83
26	A'	284	257	0.00
27	A'	196	177	0.32
28	A"	3228	2916	92.51
29	A"	3228	2916	0.02
30	A"	1617	1461	11.86
31	A"	1617	1461	0.01
32	A"	1162	1050	0.00
33	A"	1162	1050	9.95
34	A"	1118	1010	3.27
35	A"	1091	985	0.00
36	A"	875	790	0.00
37	A"	761	688	82.12
38	A"	507	458	0.00
39	A"	344	311	0.09
40	A"	119	108	0.00
41	A"	109	99	0.68
42	A"	55	49	0.31

Atom	x (Å)	y (Å)	z (Å)
H1	0.894	-2.599	0.000
C2	1.074	-1.533	0.000
H3	-0.963	-1.224	0.000
C4	0.000	-0.740	0.000
H5	0.963	1.224	0.000
C6	0.000	0.740	0.000
H7	-0.894	2.599	0.000
C8	-1.074	1.533	0.000
H9	-2.688	0.068	0.000
H10	-3.035	1.552	0.875
H11	-3.035	1.552	-0.875
C12	-2.535	1.140	0.000
H13	2.688	-0.068	0.000
H14	3.035	-1.552	0.875
H15	3.035	-1.552	-0.875
C16	2.535	-1.140	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0808	2.3107	2.0632	3.8233	3.4562	5.4970	4.5769	4.4663	5.7819	5.7819	5.0739	3.1021	2.5385	2.5385	2.1956
C2	1.0808		2.0599	1.3353	2.7592	2.5137	4.5769	3.7438	4.0888	5.2117	5.2117	4.4916	2.1800	2.1473	2.1473	1.5133
H3	2.3107	2.0599		1.0775	3.1140	2.1866	3.8233	2.7592	2.1557	3.5725	3.5725	2.8395	3.8293	4.1050	4.1050	3.4990
C4	2.0632	1.3353	1.0775		2.1866	1.4792	3.4562	2.5137	2.8070	3.9019	3.9019	3.1563	2.7708	3.2610	3.2610	2.5669
H5	3.8233	2.7592	3.1140	2.1866		1.0775	2.3107	2.0599	3.8293	4.1050	4.1050	3.4990	2.1556	3.5724	3.5724	2.8394
C6	3.4562	2.5137	2.1866	1.4792	1.0775		2.0632	1.3353	2.7708	3.2611	3.2611	2.5669	2.8069	3.9018	3.9018	3.1563
H7	5.4970	4.5769	3.8233	3.4562	2.3107	2.0632		1.0808	3.1021	2.5385	2.5385	2.1956	4.4663	5.7818	5.7818	5.0739
C8	4.5769	3.7438	2.7592	2.5137	2.0599	1.3353	1.0808		2.1800	2.1473	2.1473	1.5133	4.0887	5.2117	5.2117	4.4916
H9	4.4663	4.0888	2.1557	2.8070	3.8293	2.7708	3.1021	2.1800		1.7570	1.7570	1.0830	5.3782	6.0117	6.0117	5.3616
H10	5.7819	5.2117	3.5725	3.9019	4.1050	3.2611	2.5385	2.1473	1.7570		1.7507	1.0884	6.0117	6.8165	7.0377	6.2480
H11	5.7819	5.2117	3.5725	3.9019	4.1050	3.2611	2.5385	2.1473	1.7570	1.7507		1.0884	6.0117	7.0377	6.8165	6.2480
C12	5.0739	4.4916	2.8395	3.1563	3.4990	2.5669	2.1956	1.5133	1.0830	1.0884	1.0884		5.3616	6.2480	6.2480	5.5600
H13	3.1021	2.1800	3.8293	2.7708	2.1556	2.8069	4.4663	4.0887	5.3782	6.0117	6.0117	5.3616		1.7570	1.7570	1.0830
H14	2.5385	2.1473	4.1050	3.2610	3.5724	3.9018	5.7818	5.2117	6.0117	6.8165	7.0377	6.2480	1.7570		1.7507	1.0884
H15	2.5385	2.1473	4.1050	3.2610	3.5724	3.9018	5.7818	5.2117	6.0117	7.0377	6.8165	6.2480	1.7570	1.7507		1.0884
C16	2.1956	1.5133	3.4990	2.5669	2.8394	3.1563	5.0739	4.4916	5.3616	6.2480	6.2480	5.5600	1.0830	1.0884	1.0884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	116.896	H1	C2	C16	114.614
C2	C4	H3	116.834	C2	C4	C6	126.461
C2	C16	H13	113.160	C2	C16	H14	110.170
C2	C16	H15	110.170	H3	C4	C6	116.704
C4	C2	C16	128.490	C4	C6	H5	116.704
C4	C6	C8	126.462	H5	C6	C8	116.834
C6	C8	H7	116.896	C6	C8	C12	128.491
H7	C8	C12	114.613	C8	C12	H9	113.160
C8	C12	H10	110.170	C8	C12	H11	110.170
H9	C12	H10	108.024	H9	C12	H11	108.024
H10	C12	H11	107.077	H13	C16	H14	108.023
H13	C16	H15	108.023	H14	C16	H15	107.077

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

using model chemistry: HF/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

Number	Element	Mulliken
1	H	0.192
2	C	-0.227
3	H	0.197
4	C	-0.132
5	H	0.197
6	C	-0.132
7	H	0.192
8	C	-0.227
9	H	0.171
10	H	0.167
11	H	0.167
12	C	-0.534
13	H	0.171
14	H	0.167
15	H	0.167
16	C	-0.534

	x	y	z
x	14.208	-4.513	0.000
y	-4.513	11.975	0.000
z	0.000	0.000	6.466

<r²>	201.736
(<r²>)^1/2	14.203

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

using model chemistry: HF/CEP-121G*

States and conformations

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