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	-234.398525
Energy at 298.15K	-234.408302
HF Energy	-234.075747
Nuclear repulsion energy	212.678448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3265	3265	6.79
2	A	3179	3179	0.23
3	A	3165	3165	32.53
4	A	3116	3116	22.86
5	A	3045	3045	6.79
6	A	1716	1716	4.58
7	A	1498	1498	3.10
8	A	1466	1466	2.15
9	A	1376	1376	0.38
10	A	1335	1335	0.98
11	A	1254	1254	0.06
12	A	1098	1098	0.07
13	A	1050	1050	0.12
14	A	1044	1044	7.95
15	A	960	960	0.70
16	A	950	950	12.48
17	A	793	793	0.40
18	A	643	643	5.43
19	A	418	418	0.01
20	A	351	351	0.03
21	A	99	99	0.02
22	A	75	75	0.03
23	B	3265	3265	21.62
24	B	3179	3179	7.09
25	B	3164	3164	10.79
26	B	3099	3099	4.81
27	B	3050	3050	36.68
28	B	1719	1719	12.58
29	B	1514	1514	5.09
30	B	1469	1469	0.12
31	B	1340	1340	0.66
32	B	1324	1324	0.06
33	B	1282	1282	5.02
34	B	1191	1191	1.67
35	B	1050	1050	16.78
36	B	970	970	3.82
37	B	951	951	50.56
38	B	944	944	0.62
39	B	672	672	14.72
40	B	435	435	2.10
41	B	221	221	0.21
42	B	115	115	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.644	-0.299
C2	0.423	-0.644	-0.299
C3	0.423	1.878	-0.342
C4	-0.423	-1.878	-0.342
C5	0.464	2.811	0.605
C6	-0.464	-2.811	0.605
H7	-1.089	0.622	-1.170
H8	-1.063	0.657	0.587
H9	1.089	-0.622	-1.170
H10	1.063	-0.657	0.587
H11	1.058	1.986	-1.219
H12	-1.058	-1.986	-1.219
H13	1.106	3.679	0.525
H14	-0.150	2.740	1.495
H15	-1.106	-3.679	0.525
H16	0.150	-2.740	1.495

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5409	1.4980	2.5225	2.5110	3.5716	1.0965	1.0932	2.1561	2.1651	2.2008	2.8574	3.4975	2.7731	4.4532	3.8729
C2	1.5409		2.5225	1.4980	3.5716	2.5110	2.1561	2.1651	1.0965	1.0932	2.8574	2.2008	4.4532	3.8729	3.4975	2.7731
C3	1.4980	2.5225		3.8513	1.3304	4.8662	2.1336	2.1366	2.7170	2.7754	1.0877	4.2308	2.1119	2.1093	5.8290	4.9781
C4	2.5225	1.4980	3.8513		4.8662	1.3304	2.7170	2.7754	2.1336	2.1366	4.2308	1.0877	5.8290	4.9781	2.1119	2.1093
C5	2.5110	3.5716	1.3304	4.8662		5.6986	3.2184	2.6405	3.9156	3.5198	2.0886	5.3536	1.0822	1.0840	6.6779	5.6308
C6	3.5716	2.5110	4.8662	1.3304	5.6986		3.9156	3.5198	3.2184	2.6405	5.3536	2.0886	6.6779	5.6308	1.0822	1.0840
H7	1.0965	2.1561	2.1336	2.7170	3.2184	3.9156		1.7582	2.5086	3.0590	2.5445	2.6089	4.1277	3.5318	4.6234	4.4662
H8	1.0932	2.1651	2.1366	2.7754	2.6405	3.5198	1.7582		3.0590	2.4994	3.0868	3.2016	3.7200	2.4485	4.3368	3.7198
H9	2.1561	1.0965	2.7170	2.1336	3.9156	3.2184	2.5086	3.0590		1.7582	2.6089	2.5445	4.6234	4.4662	4.1277	3.5318
H10	2.1651	1.0932	2.7754	2.1366	3.5198	2.6405	3.0590	2.4994	1.7582		3.2016	3.0868	4.3368	3.7198	3.7200	2.4485
H11	2.2008	2.8574	1.0877	4.2308	2.0886	5.3536	2.5445	3.0868	2.6089	3.2016		4.5010	2.4312	3.0656	6.3103	5.5253
H12	2.8574	2.2008	4.2308	1.0877	5.3536	2.0886	2.6089	3.2016	2.5445	3.0868	4.5010		6.3103	5.5253	2.4312	3.0656
H13	3.4975	4.4532	2.1119	5.8290	1.0822	6.6779	4.1277	3.7200	4.6234	4.3368	2.4312	6.3103		1.8442	7.6832	6.5617
H14	2.7731	3.8729	2.1093	4.9781	1.0840	5.6308	3.5318	2.4485	4.4662	3.7198	3.0656	5.5253	1.8442		6.5617	5.4880
H15	4.4532	3.4975	5.8290	2.1119	6.6779	1.0822	4.6234	4.3368	4.1277	3.7200	6.3103	2.4312	7.6832	6.5617		1.8442
H16	3.8729	2.7731	4.9781	2.1093	5.6308	1.0840	4.4662	3.7198	3.5318	2.4485	5.5253	3.0656	6.5617	5.4880	1.8442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.202	C1	C2	H9	108.499
C1	C2	H10	109.382	C1	C3	C5	125.085
C1	C3	H11	115.763	C2	C1	C3	112.202
C2	C1	H7	108.499	C2	C1	H8	109.382
C2	C4	C6	125.085	C2	C4	H12	115.763
C3	C1	H7	109.674	C3	C1	H8	110.104
C3	C5	H13	121.843	C3	C5	H14	121.433
C4	C2	H9	109.674	C4	C2	H10	110.104
C4	C6	H15	121.843	C4	C6	H16	121.433
C5	C3	H11	119.142	C6	C4	H12	119.142
H7	C1	H8	106.821	H9	C2	H10	106.821
H13	C5	H14	116.723	H15	C6	H16	116.723

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)

using model chemistry: B2PLYP=FULL/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 (1,5-Hexadiene)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)