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	-234.216733
Energy at 298.15K	-234.226603
HF Energy	-233.068651
Nuclear repulsion energy	213.801408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3276	3055	6.59
2	A	3209	2993	0.01
3	A	3193	2978	26.79
4	A	3131	2920	23.20
5	A	3078	2871	6.79
6	A	1753	1635	5.14
7	A	1512	1410	4.64
8	A	1487	1387	2.42
9	A	1402	1307	0.11
10	A	1349	1258	0.75
11	A	1272	1186	0.00
12	A	1113	1038	0.08
13	A	1076	1004	2.66
14	A	1053	982	7.95
15	A	984	918	13.04
16	A	972	906	3.65
17	A	797	743	0.28
18	A	655	611	6.29
19	A	423	395	0.02
20	A	358	334	0.04
21	A	99	92	0.02
22	A	77	71	0.03
23	B	3276	3055	22.51
24	B	3209	2993	5.54
25	B	3193	2977	7.76
26	B	3113	2903	9.71
27	B	3081	2873	29.74
28	B	1757	1638	14.41
29	B	1527	1424	8.59
30	B	1489	1388	0.21
31	B	1355	1264	0.54
32	B	1337	1247	0.00
33	B	1295	1208	2.31
34	B	1206	1125	1.32
35	B	1056	985	25.91
36	B	985	918	31.97
37	B	979	913	35.11
38	B	958	894	0.47
39	B	683	637	18.32
40	B	440	411	1.77
41	B	223	208	0.23
42	B	110	103	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.639	-0.302
C2	0.421	-0.639	-0.302
C3	0.421	1.871	-0.343
C4	-0.421	-1.871	-0.343
C5	0.458	2.793	0.608
C6	-0.458	-2.793	0.608
H7	-1.082	0.619	-1.168
H8	-1.054	0.655	0.581
H9	1.082	-0.619	-1.168
H10	1.054	-0.655	0.581
H11	1.049	1.991	-1.213
H12	-1.049	-1.991	-1.213
H13	1.092	3.657	0.530
H14	-0.153	2.705	1.492
H15	-1.092	-3.657	0.530
H16	0.153	-2.705	1.492

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5300	1.4934	2.5099	2.4983	3.5503	1.0890	1.0863	2.1425	2.1512	2.1951	2.8527	3.4780	2.7494	4.4270	3.8376
C2	1.5300		2.5099	1.4934	3.5503	2.4983	2.1425	2.1512	1.0890	1.0863	2.8527	2.1951	4.4270	3.8376	3.4780	2.7494
C3	1.4934	2.5099		3.8356	1.3254	4.8403	2.1224	2.1234	2.7051	2.7629	1.0788	4.2227	2.0987	2.0958	5.7980	4.9375
C4	2.5099	1.4934	3.8356		4.8403	1.3254	2.7051	2.7629	2.1224	2.1234	4.2227	1.0788	5.7980	4.9375	2.0987	2.0958
C5	2.4983	3.5503	1.3254	4.8403		5.6600	3.2011	2.6184	3.8969	3.4988	2.0756	5.3356	1.0755	1.0774	6.6343	5.5767
C6	3.5503	2.4983	4.8403	1.3254	5.6600		3.8969	3.4988	3.2011	2.6184	5.3356	2.0756	6.6343	5.5767	1.0755	1.0774
H7	1.0890	2.1425	2.1224	2.7051	3.2011	3.8969		1.7492	2.4930	3.0398	2.5341	2.6109	4.1035	3.5048	4.6014	4.4326
H8	1.0863	2.1512	2.1234	2.7629	2.6184	3.4988	1.7492		3.0398	2.4810	3.0696	3.1964	3.6911	2.4174	4.3126	3.6843
H9	2.1425	1.0890	2.7051	2.1224	3.8969	3.2011	2.4930	3.0398		1.7492	2.6109	2.5341	4.6014	4.4326	4.1035	3.5048
H10	2.1512	1.0863	2.7629	2.1234	3.4988	2.6184	3.0398	2.4810	1.7492		3.1964	3.0696	4.3126	3.6843	3.6911	2.4174
H11	2.1951	2.8527	1.0788	4.2227	2.0756	5.3356	2.5341	3.0696	2.6109	3.1964		4.5005	2.4116	3.0441	6.2869	5.4925
H12	2.8527	2.1951	4.2227	1.0788	5.3356	2.0756	2.6109	3.1964	2.5341	3.0696	4.5005		6.2869	5.4925	2.4116	3.0441
H13	3.4780	4.4270	2.0987	5.7980	1.0755	6.6343	4.1035	3.6911	4.6014	4.3126	2.4116	6.2869		1.8391	7.6341	6.5029
H14	2.7494	3.8376	2.0958	4.9375	1.0774	5.5767	3.5048	2.4174	4.4326	3.6843	3.0441	5.4925	1.8391		6.5029	5.4189
H15	4.4270	3.4780	5.7980	2.0987	6.6343	1.0755	4.6014	4.3126	4.1035	3.6911	6.2869	2.4116	7.6341	6.5029		1.8391
H16	3.8376	2.7494	4.9375	2.0958	5.5767	1.0774	4.4326	3.6843	3.5048	2.4174	5.4925	3.0441	6.5029	5.4189	1.8391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.228	C1	C2	H9	108.615
C1	C2	H10	109.449	C1	C3	C5	124.721
C1	C3	H11	116.244	C2	C1	C3	112.228
C2	C1	H7	108.615	C2	C1	H8	109.449
C2	C4	C6	124.721	C2	C4	H12	116.244
C3	C1	H7	109.557	C3	C1	H8	109.795
C3	C5	H13	121.543	C3	C5	H14	121.095
C4	C2	H9	109.557	C4	C2	H10	109.795
C4	C6	H15	121.543	C4	C6	H16	121.095
C5	C3	H11	119.028	C6	C4	H12	119.028
H7	C1	H8	107.054	H9	C2	H10	107.054
H13	C5	H14	117.362	H15	C6	H16	117.362

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

using model chemistry: MP3=FULL/cc-pVTZ

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: MP3=FULL/cc-pVTZ

States and conformations

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