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	-233.828422
Energy at 298.15K	-233.838285
HF Energy	-233.001959
Nuclear repulsion energy	215.316149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3141	12.76
2	A'	3268	3112	2.37
3	A'	3187	3036	17.81
4	A'	3185	3034	14.03
5	A'	3177	3026	33.18
6	A'	3161	3011	2.55
7	A'	3086	2940	17.29
8	A'	3056	2911	28.24
9	A'	1724	1642	4.58
10	A'	1650	1571	0.92
11	A'	1512	1440	5.80
12	A'	1471	1401	7.45
13	A'	1465	1395	8.38
14	A'	1418	1351	3.38
15	A'	1396	1330	1.55
16	A'	1385	1319	5.32
17	A'	1315	1252	0.44
18	A'	1297	1235	7.15
19	A'	1183	1127	0.85
20	A'	1088	1036	3.68
21	A'	1057	1007	1.16
22	A'	944	899	2.58
23	A'	830	791	3.68
24	A'	714	680	1.58
25	A'	419	399	0.34
26	A'	273	260	1.86
27	A'	195	185	0.36
28	A"	3194	3042	20.58
29	A"	3097	2950	15.65
30	A"	1501	1430	5.78
31	A"	1305	1243	0.29
32	A"	1104	1052	3.53
33	A"	1032	983	13.49
34	A"	976	929	3.55
35	A"	912	868	30.64
36	A"	829	790	3.50
37	A"	759	723	2.65
38	A"	625	595	23.02
39	A"	395	376	0.05
40	A"	307	292	0.00
41	A"	109	104	0.23
42	A"	76	73	0.25

Atom	x (Å)	y (Å)	z (Å)
H1	-2.071	1.280	0.000
C2	-1.241	0.558	0.000
H3	0.028	2.215	0.000
C4	0.000	1.116	0.000
H5	1.403	-0.603	0.000
C6	1.324	0.486	0.000
H7	3.448	0.739	0.000
H8	2.434	2.314	0.000
C9	2.465	1.219	0.000
H10	-2.385	-0.995	0.876
H11	-2.385	-0.995	-0.876
C12	-1.718	-0.875	0.000
H13	-1.210	-2.981	0.000
H14	-0.048	-1.973	-0.894
H15	-0.048	-1.973	0.894
C16	-0.691	-2.008	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.1000	2.2984	2.0776	3.9514	3.4870	5.5457	4.6221	4.5365	2.4579	2.4579	2.1833	4.3471	3.9334	3.9334	3.5660
C2	1.1000		2.0873	1.3605	2.8877	2.5664	4.6928	4.0729	3.7644	2.1187	2.1187	1.5102	3.5394	2.9373	2.9373	2.6247
H3	2.2984	2.0873		1.0996	3.1351	2.1604	3.7245	2.4074	2.6324	4.1105	4.1105	3.5492	5.3417	4.2830	4.2830	4.2842
C4	2.0776	1.3605	1.0996		2.2184	1.4663	3.4687	2.7129	2.4671	3.3033	3.3033	2.6294	4.2719	3.2158	3.2158	3.1996
H5	3.9514	2.8877	3.1351	2.2184		1.0920	2.4462	3.0937	2.1082	3.9080	3.9080	3.1331	3.5337	2.1872	2.1872	2.5223
C6	3.4870	2.5664	2.1604	1.4663	1.0920		2.1389	2.1381	1.3553	4.0894	4.0894	3.3332	4.2952	2.9551	2.9551	3.2073
H7	5.5457	4.6928	3.7245	3.4687	2.4462	2.1389		1.8733	1.0938	6.1486	6.1486	5.4127	5.9620	4.5148	4.5148	4.9685
H8	4.6221	4.0729	2.4074	2.7129	3.0937	2.1381	1.8733		1.0961	5.9111	5.9111	5.2353	6.4281	5.0340	5.0340	5.3339
C9	4.5365	3.7644	2.6324	2.4671	2.1082	1.3553	1.0938	1.0961		5.4029	5.4029	4.6776	5.5808	4.1596	4.1596	4.5138
H10	2.4579	2.1187	4.1105	3.3033	3.9080	4.0894	6.1486	5.9111	5.4029		1.7530	1.1079	2.4686	3.0907	2.5332	2.1598
H11	2.4579	2.1187	4.1105	3.3033	3.9080	4.0894	6.1486	5.9111	5.4029	1.7530		1.1079	2.4686	2.5332	3.0907	2.1598
C12	2.1833	1.5102	3.5492	2.6294	3.1331	3.3332	5.4127	5.2353	4.6776	1.1079	1.1079		2.1668	2.1894	2.1894	1.5296
H13	4.3471	3.5394	5.3417	4.2719	3.5337	4.2952	5.9620	6.4281	5.5808	2.4686	2.4686	2.1668		1.7793	1.7793	1.1026
H14	3.9334	2.9373	4.2830	3.2158	2.1872	2.9551	4.5148	5.0340	4.1596	3.0907	2.5332	2.1894	1.7793		1.7883	1.1018
H15	3.9334	2.9373	4.2830	3.2158	2.1872	2.9551	4.5148	5.0340	4.1596	2.5332	3.0907	2.1894	1.7793	1.7883		1.1018
C16	3.5660	2.6247	4.2842	3.1996	2.5223	3.2073	4.9685	5.3339	4.5138	2.1598	2.1598	1.5296	1.1026	1.1018	1.1018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.798	H1	C2	C12	112.588
C2	C4	H3	115.678	C2	C4	C6	130.392
C2	C12	H10	107.043	C2	C12	H11	107.043
C2	C12	C16	119.408	H3	C4	C6	113.930
C4	C2	C12	132.614	C4	C6	H5	119.545
C4	C6	C9	121.892	H5	C6	C9	118.563
C6	C9	H7	121.328	C6	C9	H8	121.065
H7	C9	H8	117.607	H10	C12	H11	104.575
H10	C12	C16	108.894	H11	C12	C16	108.894
C12	C16	H13	109.743	C12	C16	H14	111.583
C12	C16	H15	111.583	H13	C16	H14	107.639
H13	C16	H15	107.639	H14	C16	H15	108.494

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)

using model chemistry: MP2/cc-pVDZ

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 (1,3-Hexadiene, (Z)-)

using model chemistry: MP2/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)