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	-234.554870
Energy at 298.15K	-234.564087
HF Energy	-234.554870
Nuclear repulsion energy	212.953714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	3067	70.53
2	A'	3104	3059	0.00
3	A'	3084	3040	0.00
4	A'	3082	3037	36.78
5	A'	3065	3021	9.57
6	A'	3061	3017	0.00
7	A'	2964	2922	0.00
8	A'	2964	2921	80.12
9	A'	1663	1639	0.00
10	A'	1624	1601	15.19
11	A'	1465	1443	0.00
12	A'	1459	1438	24.78
13	A'	1444	1423	0.00
14	A'	1395	1375	10.15
15	A'	1382	1362	0.00
16	A'	1353	1333	6.63
17	A'	1280	1261	0.00
18	A'	1248	1230	0.73
19	A'	1150	1133	0.00
20	A'	1065	1049	0.47
21	A'	994	980	0.00
22	A'	910	897	42.31
23	A'	899	886	0.00
24	A'	631	622	0.00
25	A'	517	510	16.07
26	A'	264	261	0.00
27	A'	174	172	0.13
28	A"	3005	2962	45.12
29	A"	3005	2962	0.00
30	A"	1455	1434	0.00
31	A"	1455	1434	13.61
32	A"	1033	1018	0.00
33	A"	1032	1017	2.62
34	A"	984	970	0.71
35	A"	950	936	0.00
36	A"	783	772	0.00
37	A"	683	674	64.84
38	A"	453	447	0.00
39	A"	306	301	0.06
40	A"	103	101	0.00
41	A"	95	94	1.00
42	A"	51	50	0.65

Atom	x (Å)	y (Å)	z (Å)
H1	-1.568	-2.271	0.000
C2	-0.595	-1.777	0.000
H3	-1.555	0.070	0.000
C4	-0.586	-0.427	0.000
H5	1.555	-0.070	0.000
C6	0.586	0.427	0.000
H7	1.568	2.271	0.000
C8	0.595	1.777	0.000
H9	-1.543	2.173	0.000
H10	-0.563	3.359	0.880
H11	-0.563	3.359	-0.880
C12	-0.586	2.701	0.000
H13	1.543	-2.173	0.000
H14	0.563	-3.359	0.880
H15	0.563	-3.359	-0.880
C16	0.586	-2.701	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0912	2.3404	2.0885	3.8203	3.4521	5.5186	4.5893	4.4437	5.7856	5.7856	5.0673	3.1127	2.5495	2.5495	2.1963
C2	1.0912		2.0818	1.3499	2.7451	2.5008	4.5893	3.7482	4.0627	5.2109	5.2109	4.4779	2.1742	2.1484	2.1484	1.4987
H3	2.3404	2.0818		1.0892	3.1128	2.1702	3.8203	2.7451	2.1034	3.5461	3.5461	2.8036	3.8248	4.1249	4.1249	3.5011
C4	2.0885	1.3499	1.0892		2.1702	1.4502	3.4521	2.5008	2.7712	3.8871	3.8871	3.1281	2.7532	3.2691	3.2691	2.5574
H5	3.8203	2.7451	3.1128	2.1702		1.0892	2.3404	2.0818	3.8248	4.1249	4.1249	3.5011	2.1034	3.5461	3.5461	2.8036
C6	3.4521	2.5008	2.1702	1.4502	1.0892		2.0885	1.3499	2.7532	3.2691	3.2691	2.5574	2.7712	3.8871	3.8871	3.1280
H7	5.5186	4.5893	3.8203	3.4521	2.3404	2.0885		1.0912	3.1127	2.5495	2.5495	2.1963	4.4437	5.7856	5.7856	5.0673
C8	4.5893	3.7482	2.7451	2.5008	2.0818	1.3499	1.0912		2.1742	2.1484	2.1484	1.4987	4.0627	5.2109	5.2109	4.4779
H9	4.4437	4.0627	2.1034	2.7712	3.8248	2.7532	3.1127	2.1742		1.7723	1.7723	1.0932	5.3308	5.9843	5.9843	5.3185
H10	5.7856	5.2109	3.5461	3.8871	4.1249	3.2691	2.5495	2.1484	1.7723		1.7605	1.0992	5.9843	6.8111	7.0349	6.2298
H11	5.7856	5.2109	3.5461	3.8871	4.1249	3.2691	2.5495	2.1484	1.7723	1.7605		1.0992	5.9843	7.0349	6.8111	6.2298
C12	5.0673	4.4779	2.8036	3.1281	3.5011	2.5574	2.1963	1.4987	1.0932	1.0992	1.0992		5.3185	6.2298	6.2298	5.5269
H13	3.1127	2.1742	3.8248	2.7532	2.1034	2.7712	4.4437	4.0627	5.3308	5.9843	5.9843	5.3185		1.7723	1.7723	1.0932
H14	2.5495	2.1484	4.1249	3.2691	3.5461	3.8871	5.7856	5.2109	5.9843	6.8111	7.0349	6.2298	1.7723		1.7605	1.0992
H15	2.5495	2.1484	4.1249	3.2691	3.5461	3.8871	5.7856	5.2109	5.9843	7.0349	6.8111	6.2298	1.7723	1.7605		1.0992
C16	2.1963	1.4987	3.5011	2.5574	2.8036	3.1280	5.0673	4.4779	5.3185	6.2298	6.2298	5.5269	1.0932	1.0992	1.0992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.251	H1	C2	C16	115.093
C2	C4	H3	116.786	C2	C4	C6	126.494
C2	C16	H13	113.116	C2	C16	H14	110.640
C2	C16	H15	110.640	H3	C4	C6	116.720
C4	C2	C16	127.656	C4	C6	H5	116.720
C4	C6	C8	126.494	H5	C6	C8	116.786
C6	C8	H7	117.251	C6	C8	C12	127.656
H7	C8	C12	115.093	C8	C12	H9	113.116
C8	C12	H10	110.640	C8	C12	H11	110.640
H9	C12	H10	107.880	H9	C12	H11	107.880
H10	C12	H11	106.404	H13	C16	H14	107.880
H13	C16	H15	107.880	H14	C16	H15	106.404

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (Z,Z)-)

using model chemistry: B97D3/TZVP

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

Number	Element	Mulliken
1	H	0.100
2	C	-0.129
3	H	0.080
4	C	-0.074
5	H	0.080
6	C	-0.074
7	H	0.100
8	C	-0.129
9	H	0.119
10	H	0.118
11	H	0.118
12	C	-0.332
13	H	0.119
14	H	0.118
15	H	0.118
16	C	-0.332

	x	y	z
x	9.656	0.328	0.000
y	0.328	19.377	0.000
z	0.000	0.000	7.414

<r²>	247.360
(<r²>)^1/2	15.728

All results from a given calculation for C6H10 (2,4-Hexadiene, (Z,Z)-)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (Z,Z)-)