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	-233.832621
Energy at 298.15K	-233.842288
HF Energy	-232.984898
Nuclear repulsion energy	214.521867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3298	3094	17.56
2	A	3219	3020	7.46
3	A	3200	3003	21.83
4	A	3195	2998	48.20
5	A	3189	2992	2.95
6	A	3176	2980	6.48
7	A	3156	2961	21.22
8	A	3105	2913	17.34
9	A	3092	2901	25.07
10	A	3070	2880	25.58
11	A	1807	1695	0.76
12	A	1765	1656	7.89
13	A	1557	1461	8.64
14	A	1541	1446	3.81
15	A	1540	1445	9.49
16	A	1493	1401	2.96
17	A	1478	1387	3.05
18	A	1425	1337	0.74
19	A	1378	1293	1.38
20	A	1364	1280	3.13
21	A	1363	1278	0.11
22	A	1263	1185	0.88
23	A	1173	1101	3.58
24	A	1149	1078	4.77
25	A	1105	1037	0.62
26	A	1084	1017	3.89
27	A	1047	982	11.94
28	A	1019	957	31.30
29	A	996	935	7.50
30	A	954	895	2.16
31	A	940	882	30.78
32	A	920	863	2.91
33	A	791	743	0.14
34	A	611	573	3.85
35	A	556	522	6.55
36	A	477	448	0.23
37	A	327	307	0.38
38	A	287	270	1.39
39	A	204	191	1.01
40	A	157	147	0.43
41	A	130	122	0.04
42	A	74	69	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	2.756	0.468	0.025
H2	2.993	1.254	-0.701
H3	2.671	0.929	1.014
H4	3.606	-0.223	0.042
C5	1.489	-0.246	-0.348
H6	1.485	-0.734	-1.324
C7	0.399	-0.318	0.421
H8	0.394	0.175	1.395
C9	-0.861	-1.047	0.049
H10	-0.714	-1.580	-0.900
H11	-1.067	-1.824	0.800
C12	-2.079	-0.162	-0.066
H13	-3.028	-0.691	-0.154
C14	-2.071	1.173	-0.080
H15	-2.991	1.742	-0.173
H16	-1.151	1.746	-0.005

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0960	1.0941	1.0960	1.5018	2.2096	2.5160	2.7462	3.9217	4.1345	4.5245	4.8763	5.9018	4.8793	5.8900	4.1105
H2	1.0960		1.7746	1.7637	2.1533	2.5720	3.2338	3.5087	4.5508	4.6704	5.3113	5.3033	6.3506	5.1020	6.0266	4.2300
H3	1.0941	1.7746		1.7743	2.1523	3.1047	2.6586	2.4286	4.1604	4.6279	4.6472	4.9912	6.0386	4.8722	5.8418	4.0384
H4	1.0960	1.7637	1.7743		2.1535	2.5744	3.2310	3.5085	4.5428	4.6256	4.9981	5.6864	6.6538	5.8477	6.8873	5.1487
C5	1.5018	2.1533	2.1523	2.1535		1.0916	1.3355	2.1007	2.5141	2.6339	3.2157	3.5793	4.5427	3.8412	4.9040	3.3243
H6	2.2096	2.5720	3.1047	2.5744	1.0916		2.0970	3.0677	2.7364	2.3940	3.4950	3.8223	4.6625	4.2225	5.2432	3.8520
C7	2.5160	3.2338	2.6586	3.2310	1.3355	2.0970		1.0918	1.5024	2.1394	2.1354	2.5300	3.4951	2.9285	4.0115	2.6163
H8	2.7462	3.5087	2.4286	3.5085	2.1007	3.0677	1.0918		2.2088	3.0944	2.5461	2.8915	3.8548	3.0410	4.0466	2.6105
C9	3.9217	4.5508	4.1604	4.5428	2.5141	2.7364	1.5024	2.2088		1.0988	1.0996	1.5100	2.2056	2.5318	3.5167	2.8087
H10	4.1345	4.6704	4.6279	4.6256	2.6339	2.3940	2.1394	3.0944	1.0988		1.7538	2.1377	2.5888	3.1769	4.0926	3.4720
H11	4.5245	5.3113	4.6472	4.9981	3.2157	3.4950	2.1354	2.5461	1.0996	1.7538		2.1295	2.4573	3.2804	4.1667	3.6602
C12	4.8763	5.3033	4.9912	5.6864	3.5793	3.8223	2.5300	2.8915	1.5100	2.1377	2.1295		1.0906	1.3347	2.1138	2.1222
H13	5.9018	6.3506	6.0386	6.6538	4.5427	4.6625	3.4951	3.8548	2.2056	2.5888	2.4573	1.0906		2.0965	2.4332	3.0797
C14	4.8793	5.1020	4.8722	5.8477	3.8412	4.2225	2.9285	3.0410	2.5318	3.1769	3.2804	1.3347	2.0965		1.0860	1.0866
H15	5.8900	6.0266	5.8418	6.8873	4.9040	5.2432	4.0115	4.0466	3.5167	4.0926	4.1667	2.1138	2.4332	1.0860		1.8481
H16	4.1105	4.2300	4.0384	5.1487	3.3243	3.8520	2.6163	2.6105	2.8087	3.4720	3.6602	2.1222	3.0797	1.0866	1.8481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.962	C1	C5	C7	124.835
H2	C1	H3	108.249	H2	C1	H4	107.153
H2	C1	C5	111.007	H3	C1	H4	108.219
H3	C1	C5	111.043	H4	C1	C5	111.022
C5	C7	H8	119.541	C5	C7	C9	124.624
H6	C5	C7	119.203	C7	C9	H10	109.690
C7	C9	H11	109.332	C7	C9	C12	114.249
H8	C7	C9	115.835	C9	C12	H13	115.066
C9	C12	C14	125.632	H10	C9	H11	105.837
H10	C9	C12	109.037	H11	C9	C12	108.350
C12	C14	H15	121.329	C12	C14	H16	122.104
H13	C12	C14	119.299	H15	C14	H16	116.566

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (E)-)

using model chemistry: MP3=FULL/6-31G*

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 (1,4-Hexadiene, (E)-)

using model chemistry: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (E)-)