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	-234.551475
Energy at 298.15K	-234.560904
Nuclear repulsion energy	213.126914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3054	69.00
2	A'	3180	3048	0.00
3	A'	3164	3032	0.00
4	A'	3160	3029	32.24
5	A'	3149	3018	2.79
6	A'	3144	3014	0.00
7	A'	3039	2913	0.01
8	A'	3039	2913	66.41
9	A'	1741	1669	0.00
10	A'	1693	1622	13.42
11	A'	1498	1436	0.00
12	A'	1494	1432	19.83
13	A'	1475	1414	0.00
14	A'	1428	1368	8.96
15	A'	1413	1354	0.00
16	A'	1373	1316	8.00
17	A'	1307	1252	0.00
18	A'	1270	1217	0.60
19	A'	1179	1130	0.00
20	A'	1090	1045	0.43
21	A'	1015	973	0.00
22	A'	937	898	38.27
23	A'	929	890	0.00
24	A'	640	613	0.00
25	A'	523	502	17.96
26	A'	270	259	0.00
27	A'	183	175	0.18
28	A"	3093	2964	40.22
29	A"	3093	2964	0.38
30	A"	1486	1424	0.00
31	A"	1486	1424	13.01
32	A"	1055	1011	0.00
33	A"	1053	1010	0.58
34	A"	1018	976	0.51
35	A"	983	942	0.00
36	A"	810	777	0.00
37	A"	706	676	58.73
38	A"	468	449	0.00
39	A"	316	303	0.00
40	A"	129	124	0.00
41	A"	120	115	0.67
42	A"	65	62	0.55

Atom	x (Å)	y (Å)	z (Å)
H1	0.902	-2.604	0.000
C2	1.081	-1.529	0.000
H3	-0.973	-1.214	0.000
C4	0.000	-0.726	0.000
H5	0.973	1.214	0.000
C6	0.000	0.726	0.000
H7	-0.902	2.604	0.000
C8	-1.081	1.529	0.000
H9	-2.669	0.047	0.000
H10	-3.039	1.536	0.879
H11	-3.039	1.536	-0.879
C12	-2.523	1.129	0.000
H13	2.669	-0.047	0.000
H14	3.039	-1.536	0.879
H15	3.039	-1.536	-0.879
C16	2.523	-1.129	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0900	2.3339	2.0831	3.8185	3.4500	5.5113	4.5837	4.4470	5.7830	5.7830	5.0655	3.1085	2.5451	2.5451	2.1917
C2	1.0900		2.0779	1.3463	2.7448	2.5006	4.5837	3.7446	4.0674	5.2096	5.2096	4.4775	2.1722	2.1459	2.1459	1.4962
H3	2.3339	2.0779		1.0884	3.1114	2.1704	3.8185	2.7448	2.1131	3.5502	3.5502	2.8087	3.8244	4.1195	4.1195	3.4967
C4	2.0831	1.3463	1.0884		2.1704	1.4523	3.4500	2.5006	2.7785	3.8891	3.8891	3.1312	2.7541	3.2653	3.2653	2.5546
H5	3.8185	2.7448	3.1114	2.1704		1.0884	2.3339	2.0779	3.8244	4.1195	4.1195	3.4967	2.1131	3.5502	3.5502	2.8087
C6	3.4500	2.5006	2.1704	1.4523	1.0884		2.0831	1.3463	2.7541	3.2653	3.2653	2.5546	2.7785	3.8891	3.8891	3.1312
H7	5.5113	4.5837	3.8185	3.4500	2.3339	2.0831		1.0900	3.1085	2.5451	2.5451	2.1917	4.4470	5.7830	5.7830	5.0655
C8	4.5837	3.7446	2.7448	2.5006	2.0779	1.3463	1.0900		2.1722	2.1459	2.1459	1.4962	4.0674	5.2096	5.2096	4.4775
H9	4.4470	4.0674	2.1131	2.7785	3.8244	2.7541	3.1085	2.1722		1.7687	1.7687	1.0919	5.3387	5.9880	5.9880	5.3230
H10	5.7830	5.2096	3.5502	3.8891	4.1195	3.2653	2.5451	2.1459	1.7687		1.7570	1.0975	5.9880	6.8102	7.0332	6.2293
H11	5.7830	5.2096	3.5502	3.8891	4.1195	3.2653	2.5451	2.1459	1.7687	1.7570		1.0975	5.9880	7.0332	6.8102	6.2293
C12	5.0655	4.4775	2.8087	3.1312	3.4967	2.5546	2.1917	1.4962	1.0919	1.0975	1.0975		5.3230	6.2293	6.2293	5.5273
H13	3.1085	2.1722	3.8244	2.7541	2.1131	2.7785	4.4470	4.0674	5.3387	5.9880	5.9880	5.3230		1.7687	1.7687	1.0919
H14	2.5451	2.1459	4.1195	3.2653	3.5502	3.8891	5.7830	5.2096	5.9880	6.8102	7.0332	6.2293	1.7687		1.7570	1.0975
H15	2.5451	2.1459	4.1195	3.2653	3.5502	3.8891	5.7830	5.2096	5.9880	7.0332	6.8102	6.2293	1.7687	1.7570		1.0975
C16	2.1917	1.4962	3.4967	2.5546	2.8087	3.1312	5.0655	4.4775	5.3230	6.2293	6.2293	5.5273	1.0919	1.0975	1.0975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.136	H1	C2	C16	114.969
C2	C4	H3	116.784	C2	C4	C6	126.592
C2	C16	H13	113.209	C2	C16	H14	110.717
C2	C16	H15	110.717	H3	C4	C6	116.624
C4	C2	C16	127.896	C4	C6	H5	116.624
C4	C6	C8	126.592	H5	C6	C8	116.784
C6	C8	H7	117.136	C6	C8	C12	127.896
H7	C8	C12	114.969	C8	C12	H9	113.209
C8	C12	H10	110.716	C8	C12	H11	110.716
H9	C12	H10	107.774	H9	C12	H11	107.774
H10	C12	H11	106.353	H13	C16	H14	107.774
H13	C16	H15	107.774	H14	C16	H15	106.352

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

using model chemistry: B3PW91/6-31G**

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

Number	Element	Mulliken
1	H	0.113
2	C	-0.119
3	H	0.104
4	C	-0.097
5	H	0.104
6	C	-0.097
7	H	0.113
8	C	-0.119
9	H	0.135
10	H	0.143
11	H	0.143
12	C	-0.423
13	H	0.135
14	H	0.143
15	H	0.143
16	C	-0.423

<r²>	246.597
(<r²>)^1/2	15.703

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

using model chemistry: B3PW91/6-31G**

States and conformations

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