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	-234.656059
Energy at 298.15K	-234.665915
HF Energy	-234.656059
Nuclear repulsion energy	216.259741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3118	21.27
2	A'	3200	3088	3.46
3	A'	3141	3031	12.18
4	A'	3133	3023	36.80
5	A'	3108	2999	4.01
6	A'	3103	2994	44.81
7	A'	3036	2930	22.31
8	A'	2989	2884	33.63
9	A'	1710	1651	11.78
10	A'	1655	1597	1.53
11	A'	1525	1471	5.11
12	A'	1479	1427	5.84
13	A'	1474	1423	12.23
14	A'	1420	1371	1.22
15	A'	1402	1353	1.50
16	A'	1387	1339	9.72
17	A'	1322	1276	0.49
18	A'	1302	1256	9.57
19	A'	1174	1133	0.51
20	A'	1070	1033	3.33
21	A'	1045	1008	3.47
22	A'	931	898	2.40
23	A'	806	778	4.91
24	A'	713	688	1.95
25	A'	415	401	0.48
26	A'	273	263	2.23
27	A'	183	177	0.34
28	A"	3116	3007	30.41
29	A"	3007	2901	20.39
30	A"	1516	1463	4.58
31	A"	1301	1256	0.32
32	A"	1100	1062	3.65
33	A"	1056	1019	8.83
34	A"	1001	966	1.75
35	A"	926	894	34.67
36	A"	837	808	2.65
37	A"	762	735	0.75
38	A"	630	608	19.77
39	A"	389	375	0.00
40	A"	302	291	0.01
41	A"	125	121	0.21
42	A"	81	78	0.27

Atom	x (Å)	y (Å)	z (Å)
H1	-2.057	1.268	0.000
C2	-1.226	0.561	0.000
H3	0.031	2.205	0.000
C4	0.000	1.115	0.000
H5	1.380	-0.587	0.000
C6	1.317	0.496	0.000
H7	3.427	0.728	0.000
H8	2.445	2.293	0.000
C9	2.454	1.206	0.000
H10	-2.374	-0.981	0.869
H11	-2.374	-0.981	-0.869
C12	-1.708	-0.866	0.000
H13	-1.222	-2.971	0.000
H14	-0.054	-1.987	-0.887
H15	-0.054	-1.987	0.887
C16	-0.694	-2.012	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0905	2.2890	2.0624	3.9054	3.4606	5.5106	4.6172	4.5111	2.4313	2.4313	2.1618	4.3203	3.9233	3.9233	3.5517
C2	1.0905		2.0703	1.3460	2.8481	2.5438	4.6567	4.0597	3.7364	2.1093	2.1093	1.5058	3.5322	2.9419	2.9419	2.6276
H3	2.2890	2.0703		1.0904	3.1010	2.1390	3.7034	2.4154	2.6205	4.0858	4.0858	3.5296	5.3264	4.2864	4.2864	4.2796
C4	2.0624	1.3460	1.0904		2.1915	1.4552	3.4491	2.7140	2.4555	3.2842	3.2842	2.6159	4.2657	3.2276	3.2276	3.2038
H5	3.9054	2.8481	3.1010	2.1915		1.0844	2.4331	3.0707	2.0901	3.8737	3.8737	3.1008	3.5298	2.1923	2.1923	2.5169
C6	3.4606	2.5438	2.1390	1.4552	1.0844		2.1235	2.1225	1.3411	4.0690	4.0690	3.3170	4.2973	2.9718	2.9718	3.2145
H7	5.5106	4.6567	3.7034	3.4491	2.4331	2.1235		1.8478	1.0846	6.1101	6.1101	5.3771	5.9419	4.5035	4.5035	4.9494
H8	4.6172	4.0597	2.4154	2.7140	3.0707	2.1225	1.8478		1.0869	5.8907	5.8907	5.2181	6.4161	5.0355	5.0355	5.3284
C9	4.5111	3.7364	2.6205	2.4555	2.0901	1.3411	1.0846	1.0869		5.3711	5.3711	4.6493	5.5649	4.1566	4.1566	4.5022
H10	2.4313	2.1093	4.0858	3.2842	3.8737	4.0690	6.1101	5.8907	5.3711		1.7376	1.1008	2.4583	3.0790	2.5290	2.1543
H11	2.4313	2.1093	4.0858	3.2842	3.8737	4.0690	6.1101	5.8907	5.3711	1.7376		1.1008	2.4583	2.5290	3.0790	2.1543
C12	2.1618	1.5058	3.5296	2.6159	3.1008	3.3170	5.3771	5.2181	4.6493	1.1008	1.1008		2.1607	2.1864	2.1864	1.5304
H13	4.3203	3.5322	5.3264	4.2657	3.5298	4.2973	5.9419	6.4161	5.5649	2.4583	2.4583	2.1607		1.7666	1.7666	1.0949
H14	3.9233	2.9419	4.2864	3.2276	2.1923	2.9718	4.5035	5.0355	4.1566	3.0790	2.5290	2.1864	1.7666		1.7750	1.0945
H15	3.9233	2.9419	4.2864	3.2276	2.1923	2.9718	4.5035	5.0355	4.1566	2.5290	3.0790	2.1864	1.7666	1.7750		1.0945
C16	3.5517	2.6276	4.2796	3.2038	2.5169	3.2145	4.9494	5.3284	4.5022	2.1543	2.1543	1.5304	1.0949	1.0945	1.0945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	115.264	H1	C2	C12	111.748
C2	C4	H3	115.978	C2	C4	C6	130.457
C2	C12	H10	107.009	C2	C12	H11	107.009
C2	C12	C16	119.856	H3	C4	C6	113.565
C4	C2	C12	132.988	C4	C6	H5	118.572
C4	C6	C9	122.787	H5	C6	C9	118.641
C6	C9	H7	121.833	C6	C9	H8	121.540
H7	C9	H8	116.627	H10	C12	H11	104.227
H10	C12	C16	108.824	H11	C12	C16	108.824
C12	C16	H13	109.665	C12	C16	H14	111.733
C12	C16	H15	111.733	H13	C16	H14	107.586
H13	C16	H15	107.586	H14	C16	H15	108.364

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)

using model chemistry: TPSSh/6-31G(2df,p)

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 (1,3-Hexadiene, (Z)-)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)