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	-232.297260
Energy at 298.15K	-232.306996
HF Energy	-231.688109
Nuclear repulsion energy	210.393923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3093	9.42
2	A	3118	3022	0.06
3	A	3105	3010	37.11
4	A	3070	2976	19.28
5	A	3011	2918	3.38
6	A	1688	1636	3.85
7	A	1551	1503	1.37
8	A	1512	1465	2.07
9	A	1394	1351	1.41
10	A	1362	1320	0.40
11	A	1280	1241	0.38
12	A	1116	1082	0.08
13	A	1025	993	6.11
14	A	1001	971	2.98
15	A	962	932	1.69
16	A	947	918	12.13
17	A	792	768	0.70
18	A	626	607	5.65
19	A	433	419	0.00
20	A	350	340	0.13
21	A	91	89	0.00
22	A	70	68	0.01
23	B	3191	3093	33.23
24	B	3118	3022	9.44
25	B	3104	3009	7.40
26	B	3049	2955	1.56
27	B	3017	2924	38.02
28	B	1690	1638	4.21
29	B	1562	1513	7.33
30	B	1514	1468	0.11
31	B	1370	1328	0.79
32	B	1347	1306	0.16
33	B	1322	1281	0.14
34	B	1201	1164	2.71
35	B	1026	994	25.44
36	B	996	965	2.17
37	B	949	920	66.41
38	B	910	882	0.10
39	B	664	643	20.75
40	B	442	429	0.95
41	B	226	219	0.18
42	B	98	95	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.436	0.651	-0.324
C2	0.436	-0.651	-0.324
C3	0.436	1.903	-0.356
C4	-0.436	-1.903	-0.356
C5	0.507	2.805	0.638
C6	-0.507	-2.805	0.638
H7	-1.105	0.634	-1.200
H8	-1.065	0.657	0.579
H9	1.105	-0.634	-1.200
H10	1.065	-0.657	0.579
H11	1.049	2.030	-1.254
H12	-1.049	-2.030	-1.254
H13	1.157	3.678	0.582
H14	-0.090	2.704	1.546
H15	-1.157	-3.678	0.582
H16	0.090	-2.704	1.546

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5661	1.5258	2.5539	2.5405	3.5878	1.1028	1.1012	2.1893	2.1859	2.2293	2.9029	3.5388	2.7989	4.4813	3.8767
C2	1.5661		2.5539	1.5258	3.5878	2.5405	2.1893	2.1859	1.1028	1.1012	2.9029	2.2293	4.4813	3.8767	3.5388	2.7989
C3	1.5258	2.5539		3.9043	1.3442	4.9032	2.1668	2.1634	2.7565	2.7973	1.0942	4.2984	2.1338	2.1301	5.8794	4.9964
C4	2.5539	1.5258	3.9043		4.9032	1.3442	2.7565	2.7973	2.1668	2.1634	4.2984	1.0942	5.8794	4.9964	2.1338	2.1301
C5	2.5405	3.5878	1.3442	4.9032		5.7010	3.2693	2.6625	3.9453	3.5072	2.1146	5.4198	1.0899	1.0915	6.6936	5.5991
C6	3.5878	2.5405	4.9032	1.3442	5.7010		3.9453	3.5072	3.2693	2.6625	5.4198	2.1146	6.6936	5.5991	1.0899	1.0915
H7	1.1028	2.1893	2.1668	2.7565	3.2693	3.9453		1.7803	2.5484	3.0894	2.5669	2.6655	4.1904	3.5859	4.6669	4.4850
H8	1.1012	2.1859	2.1634	2.7973	2.6625	3.5072	1.7803		3.0894	2.5028	3.1167	3.2527	3.7504	2.4652	4.3362	3.6830
H9	2.1893	1.1028	2.7565	2.1668	3.9453	3.2693	2.5484	3.0894		1.7803	2.6655	2.5669	4.6669	4.4850	4.1904	3.5859
H10	2.1859	1.1012	2.7973	2.1634	3.5072	2.6625	3.0894	2.5028	1.7803		3.2527	3.1167	4.3362	3.6830	3.7504	2.4652
H11	2.2293	2.9029	1.0942	4.2984	2.1146	5.4198	2.5669	3.1167	2.6655	3.2527		4.5697	2.4698	3.0967	6.3890	5.5831
H12	2.9029	2.2293	4.2984	1.0942	5.4198	2.1146	2.6655	3.2527	2.5669	3.1167	4.5697		6.3890	5.5831	2.4698	3.0967
H13	3.5388	4.4813	2.1338	5.8794	1.0899	6.6936	4.1904	3.7504	4.6669	4.3362	2.4698	6.3890		1.8524	7.7118	6.5424
H14	2.7989	3.8767	2.1301	4.9964	1.0915	5.5991	3.5859	2.4652	4.4850	3.6830	3.0967	5.5831	1.8524		6.5424	5.4111
H15	4.4813	3.5388	5.8794	2.1338	6.6936	1.0899	4.6669	4.3362	4.1904	3.7504	6.3890	2.4698	7.7118	6.5424		1.8524
H16	3.8767	2.7989	4.9964	2.1301	5.5991	1.0915	4.4850	3.6830	3.5859	2.4652	5.5831	3.0967	6.5424	5.4111	1.8524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.372	C1	C2	H9	108.986
C1	C2	H10	108.826	C1	C3	C5	124.433
C1	C3	H11	115.629	C2	C1	C3	111.372
C2	C1	H7	108.986	C2	C1	H8	108.826
C2	C4	C6	124.433	C2	C4	H12	115.629
C3	C1	H7	109.999	C3	C1	H8	109.824
C3	C5	H13	122.129	C3	C5	H14	121.631
C4	C2	H9	109.999	C4	C2	H10	109.824
C4	C6	H15	122.129	C4	C6	H16	121.631
C5	C3	H11	119.920	C6	C4	H12	119.920
H7	C1	H8	107.751	H9	C2	H10	107.751
H13	C5	H14	116.239	H15	C6	H16	116.239

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

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

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