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	-234.712537
Energy at 298.15K	-234.722000
HF Energy	-234.712537
Nuclear repulsion energy	213.394184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3057	55.50
2	A'	3158	3049	0.00
3	A'	3137	3029	0.00
4	A'	3135	3026	29.94
5	A'	3117	3009	10.44
6	A'	3113	3005	0.00
7	A'	3019	2915	0.17
8	A'	3019	2914	65.34
9	A'	1712	1652	0.00
10	A'	1667	1609	14.01
11	A'	1496	1444	0.00
12	A'	1492	1440	24.68
13	A'	1475	1424	0.00
14	A'	1429	1380	10.30
15	A'	1417	1368	0.00
16	A'	1386	1338	6.04
17	A'	1310	1265	0.00
18	A'	1278	1233	0.64
19	A'	1175	1134	0.00
20	A'	1090	1052	0.59
21	A'	1011	976	0.00
22	A'	927	895	37.98
23	A'	914	882	0.00
24	A'	643	620	0.00
25	A'	530	511	15.79
26	A'	272	263	0.00
27	A'	185	178	0.16
28	A"	3055	2949	22.69
29	A"	3055	2949	16.88
30	A"	1485	1434	0.04
31	A"	1485	1434	15.44
32	A"	1063	1026	0.00
33	A"	1062	1025	3.24
34	A"	1020	985	1.00
35	A"	990	955	0.00
36	A"	810	782	0.00
37	A"	706	682	69.75
38	A"	472	456	0.00
39	A"	320	309	0.06
40	A"	123	119	0.00
41	A"	115	111	0.72
42	A"	64	62	0.72

Atom	x (Å)	y (Å)	z (Å)
H1	-0.968	2.476	0.000
C2	-1.106	1.457	0.000
H3	0.895	1.172	0.000
C4	0.000	0.682	0.000
H5	-0.895	-1.172	0.000
C6	-0.000	-0.682	0.000
H7	0.968	-2.476	0.000
C8	1.106	-1.457	0.000
H9	2.514	0.111	0.000
H10	3.000	-1.336	0.883
H11	3.000	-1.336	-0.883
C12	2.478	-0.974	0.000
H13	-2.514	-0.111	0.000
H14	-2.999	1.337	0.885
H15	-2.999	1.337	-0.885
C16	-2.478	0.974	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0288	2.2739	2.0384	3.6493	3.3037	5.3175	4.4463	4.2093	5.5728	5.5728	4.8766	3.0141	2.4908	2.4908	2.1302
C2	1.0288		2.0208	1.3501	2.6375	2.4081	4.4463	3.6580	3.8618	5.0434	5.0434	4.3307	2.1074	2.0928	2.0928	1.4548
H3	2.2739	2.0208		1.0201	2.9495	2.0593	3.6493	2.6376	1.9359	3.3914	3.3914	2.6673	3.6425	3.9962	3.9962	3.3789
C4	2.0384	1.3501	1.0201		2.0593	1.3648	3.3037	2.4081	2.5780	3.7219	3.7219	2.9809	2.6363	3.1944	3.1944	2.4954
H5	3.6493	2.6375	2.9495	2.0593		1.0201	2.2738	2.0208	3.6423	3.9971	3.9971	3.3788	1.9360	3.3922	3.3922	2.6672
C6	3.3037	2.4081	2.0593	1.3648	1.0201		2.0384	1.3501	2.6361	3.1949	3.1949	2.4953	2.5781	3.7221	3.7221	2.9809
H7	5.3175	4.4463	3.6493	3.3037	2.2738	2.0384		1.0288	3.0140	2.4921	2.4921	2.1301	4.2093	5.5731	5.5731	4.8766
C8	4.4463	3.6580	2.6376	2.4081	2.0208	1.3501	1.0288		2.1073	2.0934	2.0934	1.4547	3.8620	5.0435	5.0435	4.3307
H9	4.2093	3.8618	1.9359	2.5780	3.6423	2.6361	3.0140	2.1073		1.7631	1.7631	1.0858	5.0328	5.7162	5.7162	5.0662
H10	5.5728	5.0434	3.3914	3.7219	3.9971	3.1949	2.4921	2.0934	1.7631		1.7656	1.0874	5.7171	6.5673	6.8011	6.0106
H11	5.5728	5.0434	3.3914	3.7219	3.9971	3.1949	2.4921	2.0934	1.7631	1.7656		1.0874	5.7171	6.8011	6.5673	6.0106
C12	4.8766	4.3307	2.6673	2.9809	3.3788	2.4953	2.1301	1.4547	1.0858	1.0874	1.0874		5.0663	6.0101	6.0101	5.3256
H13	3.0141	2.1074	3.6425	2.6363	1.9360	2.5781	4.2093	3.8620	5.0328	5.7171	5.7171	5.0663		1.7651	1.7651	1.0857
H14	2.4908	2.0928	3.9962	3.1944	3.3922	3.7221	5.5731	5.0435	5.7162	6.5673	6.8011	6.0101	1.7651		1.7700	1.0890
H15	2.4908	2.0928	3.9962	3.1944	3.3922	3.7221	5.5731	5.0435	5.7162	6.8011	6.5673	6.0101	1.7651	1.7700		1.0890
C16	2.1302	1.4548	3.3789	2.4954	2.6672	2.9809	4.8766	4.3307	5.0662	6.0106	6.0106	5.3256	1.0857	1.0890	1.0890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.294	H1	C2	C16	117.081
C2	C4	H3	116.302	C2	C4	C6	124.994
C2	C16	H13	111.265	C2	C16	H14	109.885
C2	C16	H15	109.885	H3	C4	C6	118.703
C4	C2	C16	125.625	C4	C6	H5	118.702
C4	C6	C8	124.998	H5	C6	C8	116.300
C6	C8	H7	117.293	C6	C8	C12	125.622
H7	C8	C12	117.084	C8	C12	H9	111.260
C8	C12	H10	110.032	C8	C12	H11	110.032
H9	C12	H10	108.447	H9	C12	H11	108.447
H10	C12	H11	108.556	H13	C16	H14	108.515
H13	C16	H15	108.515	H14	C16	H15	108.720

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

using model chemistry: B3LYP/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

Number	Element	Mulliken
1	H	0.116
2	C	-0.130
3	H	0.101
4	C	-0.095
5	H	0.101
6	C	-0.095
7	H	0.116
8	C	-0.130
9	H	0.124
10	H	0.125
11	H	0.125
12	C	-0.367
13	H	0.124
14	H	0.125
15	H	0.125
16	C	-0.367

	x	y	z
x	15.203	-4.595	0.000
y	-4.595	12.968	0.000
z	0.000	0.000	7.317

<r²>	246.987
(<r²>)^1/2	15.716

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

using model chemistry: B3LYP/TZVP

States and conformations

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