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	-233.435383
Energy at 298.15K	-233.445033
Nuclear repulsion energy	212.404415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3263	3122	25.73
2	A	3177	3040	10.70
3	A	3154	3018	28.78
4	A	3150	3014	60.97
5	A	3141	3006	6.18
6	A	3129	2994	7.95
7	A	3118	2983	27.27
8	A	3057	2925	22.54
9	A	3046	2915	29.75
10	A	3020	2889	30.09
11	A	1723	1649	0.52
12	A	1696	1622	6.67
13	A	1572	1504	7.05
14	A	1553	1486	2.35
15	A	1553	1486	11.51
16	A	1506	1441	1.19
17	A	1489	1425	3.75
18	A	1408	1347	1.63
19	A	1380	1320	2.31
20	A	1372	1313	1.11
21	A	1364	1305	0.31
22	A	1264	1210	0.71
23	A	1172	1121	3.92
24	A	1147	1097	3.85
25	A	1121	1072	0.21
26	A	1074	1028	3.50
27	A	1044	999	12.87
28	A	1014	970	21.87
29	A	1008	964	22.80
30	A	937	897	30.22
31	A	932	892	7.72
32	A	912	873	2.24
33	A	786	752	0.08
34	A	610	584	3.39
35	A	559	535	7.22
36	A	471	451	0.21
37	A	322	308	0.65
38	A	286	274	1.34
39	A	199	190	1.11
40	A	154	147	0.34
41	A	127	121	0.06
42	A	70	67	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	2.776	0.472	0.026
H2	2.998	1.306	-0.656
H3	2.700	0.876	1.046
H4	3.636	-0.215	-0.005
C5	1.492	-0.233	-0.364
H6	1.466	-0.671	-1.368
C7	0.404	-0.356	0.433
H8	0.423	0.085	1.437
C9	-0.878	-1.066	0.043
H10	-0.723	-1.591	-0.917
H11	-1.101	-1.853	0.785
C12	-2.096	-0.152	-0.076
H13	-3.056	-0.665	-0.189
C14	-2.069	1.200	-0.064
H15	-2.981	1.788	-0.159
H16	-1.137	1.756	0.034

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1005	1.0998	1.1006	1.5160	2.2286	2.5448	2.7703	3.9648	4.1701	4.5839	4.9136	5.9461	4.9003	5.9084	4.1185
H2	1.1005		1.7808	1.7734	2.1731	2.6003	3.2673	3.5355	4.5979	4.7230	5.3720	5.3308	6.3842	5.1025	6.0187	4.2162
H3	1.0998	1.7808		1.7806	2.1630	3.1218	2.6765	2.4418	4.1934	4.6541	4.6868	5.0323	6.0858	4.9071	5.8783	4.0646
H4	1.1006	1.7734	1.7806		2.1735	2.6030	3.2639	3.5335	4.5936	4.6609	5.0736	5.7329	6.7095	5.8777	6.9146	5.1638
C5	1.5160	2.1731	2.1630	2.1735		1.0956	1.3543	2.1180	2.5451	2.6564	3.2663	3.6010	4.5721	3.8502	4.9125	3.3206
H6	2.2286	2.6003	3.1218	2.6030	1.0956		2.1146	3.0861	2.7641	2.4167	3.5528	3.8246	4.6731	4.2063	5.2226	3.8245
C7	2.5448	3.2673	2.6765	3.2639	1.3543	2.1146		1.0959	1.5174	2.1499	2.1522	2.5602	3.5297	2.9637	4.0503	2.6447
H8	2.7703	3.5355	2.4418	3.5335	2.1180	3.0861	1.0959		2.2278	3.1089	2.5504	2.9485	3.9131	3.1153	4.1273	2.6824
C9	3.9648	4.5979	4.1934	4.5936	2.5451	2.7641	1.5174	2.2278		1.1051	1.1047	1.5276	2.2267	2.5621	3.5507	2.8341
H10	4.1701	4.7230	4.6541	4.6609	2.6564	2.4167	2.1499	3.1089	1.1051		1.7637	2.1599	2.6138	3.2139	4.1340	3.5041
H11	4.5839	5.3720	4.6868	5.0736	3.2663	3.5528	2.1522	2.5504	1.1047	1.7637		2.1508	2.4867	3.3135	4.2052	3.6869
C12	4.9136	5.3308	5.0323	5.7329	3.6010	3.8246	2.5602	2.9485	1.5276	2.1599	2.1508		1.0941	1.3525	2.1338	2.1388
H13	5.9461	6.3842	6.0858	6.7095	4.5721	4.6731	3.5297	3.9131	2.2267	2.6138	2.4867	1.0941		2.1140	2.4545	3.0977
C14	4.9003	5.1025	4.9071	5.8777	3.8502	4.2063	2.9637	3.1153	2.5621	3.2139	3.3135	1.3525	2.1140		1.0892	1.0896
H15	5.9084	6.0187	5.8783	6.9146	4.9125	5.2226	4.0503	4.1273	3.5507	4.1340	4.2052	2.1338	2.4545	1.0892		1.8541
H16	4.1185	4.2162	4.0646	5.1638	3.3206	3.8245	2.6447	2.6824	2.8341	3.5041	3.6869	2.1388	3.0977	1.0896	1.8541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.233	C1	C5	C7	124.803
H2	C1	H3	108.065	H2	C1	H4	107.354
H2	C1	C5	111.313	H3	C1	H4	108.047
H3	C1	C5	110.561	H4	C1	C5	111.350
C5	C7	H8	119.258	C5	C7	C9	124.713
H6	C5	C7	118.963	C7	C9	H10	109.119
C7	C9	H11	109.316	C7	C9	C12	114.445
H8	C7	C9	116.028	C9	C12	H13	115.281
C9	C12	C14	125.533	H10	C9	H11	105.900
H10	C9	C12	109.200	H11	C9	C12	108.514
C12	C14	H15	121.459	C12	C14	H16	121.907
H13	C12	C14	119.183	H15	C14	H16	116.632

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

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

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