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	-234.443189
Energy at 298.15K	-234.452535
Nuclear repulsion energy	205.909144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3060	3037	0.00
2	A_g	3046	3023	0.00
3	A_g	3032	3009	0.00
4	A_g	2942	2919	0.00
5	A_g	1671	1658	0.00
6	A_g	1501	1489	0.00
7	A_g	1421	1410	0.00
8	A_g	1362	1352	0.00
9	A_g	1320	1310	0.00
10	A_g	1192	1183	0.00
11	A_g	1096	1088	0.00
12	A_g	937	930	0.00
13	A_g	430	427	0.00
14	A_g	330	327	0.00
15	A_u	2983	2960	71.05
16	A_u	1487	1475	14.36
17	A_u	1060	1052	0.94
18	A_u	1015	1007	54.52
19	A_u	764	758	7.13
20	A_u	247	245	1.48
21	A_u	161	160	0.02
22	A_u	105	104	1.86
23	B_g	2983	2960	0.00
24	B_g	1487	1476	0.00
25	B_g	1063	1055	0.00
26	B_g	954	947	0.00
27	B_g	857	850	0.00
28	B_g	330	328	0.00
29	B_g	186	185	0.00
30	B_u	3066	3042	144.45
31	B_u	3050	3027	4.50
32	B_u	3033	3009	20.06
33	B_u	2941	2918	122.54
34	B_u	1644	1631	6.17
35	B_u	1496	1485	19.39
36	B_u	1420	1409	5.58
37	B_u	1336	1326	2.54
38	B_u	1278	1268	2.79
39	B_u	1086	1078	4.70
40	B_u	933	926	29.81
41	B_u	542	538	0.04
42	B_u	137	136	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.127	-3.018	0.000
C2	-1.127	3.018	0.000
C3	0.000	0.731	0.000
C4	0.000	-0.731	0.000
C5	-1.117	1.507	0.000
C6	1.117	-1.507	0.000
H7	0.104	-3.431	0.000
H8	-0.104	3.431	0.000
H9	1.656	-3.419	0.886
H10	1.656	-3.419	-0.886
H11	-1.656	3.419	0.886
H12	-1.656	3.419	-0.886
H13	0.985	1.220	0.000
H14	-0.985	-1.220	0.000
H15	-2.101	1.016	0.000
H16	2.101	-1.016	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4431	3.9145	2.5499	5.0506	1.5114	1.1030	6.5650	1.1073	1.1073	7.0691	7.0691	4.2404	2.7736	5.1668	2.2261
C2	6.4431		2.5499	3.9145	1.5114	5.0506	6.5650	1.1030	7.0691	7.0691	1.1073	1.1073	2.7736	4.2404	2.2261	5.1668
C3	3.9145	2.5499		1.4615	1.3602	2.5008	4.1626	2.7018	4.5554	4.5554	3.2798	3.2798	1.0996	2.1853	2.1205	2.7325
C4	2.5499	3.9145	1.4615		2.5008	1.3602	2.7018	4.1626	3.2798	3.2798	4.5554	4.5554	2.1853	1.0996	2.7325	2.1205
C5	5.0506	1.5114	1.3602	2.5008		3.7513	5.0860	2.1743	5.7221	5.7221	2.1759	2.1759	2.1215	2.7299	1.0994	4.0893
C6	1.5114	5.0506	2.5008	1.3602	3.7513		2.1743	5.0860	2.1759	2.1759	5.7221	5.7221	2.7299	2.1215	4.0893	1.0994
H7	1.1030	6.5650	4.1626	2.7018	5.0860	2.1743		6.8642	1.7870	1.7870	7.1279	7.1279	4.7332	2.4642	4.9635	3.1332
H8	6.5650	1.1030	2.7018	4.1626	2.1743	5.0860	6.8642		7.1279	7.1279	1.7870	1.7870	2.4642	4.7332	3.1332	4.9635
H9	1.1073	7.0691	4.5554	3.2798	5.7221	2.1759	1.7870	7.1279		1.7723	7.5987	7.8027	4.7708	3.5491	5.8802	2.5999
H10	1.1073	7.0691	4.5554	3.2798	5.7221	2.1759	1.7870	7.1279	1.7723		7.8027	7.5987	4.7708	3.5491	5.8802	2.5999
H11	7.0691	1.1073	3.2798	4.5554	2.1759	5.7221	7.1279	1.7870	7.5987	7.8027		1.7723	3.5491	4.7708	2.5999	5.8802
H12	7.0691	1.1073	3.2798	4.5554	2.1759	5.7221	7.1279	1.7870	7.8027	7.5987	1.7723		3.5491	4.7708	2.5999	5.8802
H13	4.2404	2.7736	1.0996	2.1853	2.1215	2.7299	4.7332	2.4642	4.7708	4.7708	3.5491	3.5491		3.1358	3.0927	2.4994
H14	2.7736	4.2404	2.1853	1.0996	2.7299	2.1215	2.4642	4.7332	3.5491	3.5491	4.7708	4.7708	3.1358		2.4994	3.0927
H15	5.1668	2.2261	2.1205	2.7325	1.0994	4.0893	4.9635	3.1332	5.8802	5.8802	2.5999	2.5999	3.0927	2.4994		4.6679
H16	2.2261	5.1668	2.7325	2.1205	4.0893	1.0994	3.1332	4.9635	2.5999	2.5999	5.8802	5.8802	2.4994	3.0927	4.6679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	125.153	C1	C6	H16	116.117
C2	C5	C3	125.153	C2	C5	H15	116.117
C3	C4	C6	124.772	C3	C4	H14	116.426
C3	C5	H15	118.729	C4	C3	C5	124.772
C4	C3	H13	116.426	C4	C6	H16	118.729
C5	C2	H8	111.589	C5	C2	H11	111.455
C5	C2	H12	111.455	C5	C3	H13	118.802
C6	C1	H7	111.589	C6	C1	H9	111.455
C6	C1	H10	111.455	C6	C4	H14	118.802
H7	C1	H9	107.893	H7	C1	H10	107.893
H8	C2	H11	107.893	H8	C2	H12	107.893
H9	C1	H10	106.313	H11	C2	H12	106.313

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

using model chemistry: BLYP/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	C	-0.422
2	C	-0.422
3	C	-0.066
4	C	-0.066
5	C	-0.077
6	C	-0.077
7	H	0.127
8	H	0.127
9	H	0.132
10	H	0.132
11	H	0.132
12	H	0.132
13	H	0.083
14	H	0.083
15	H	0.090
16	H	0.090

<r²>	296.590
(<r²>)^1/2	17.222

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

using model chemistry: BLYP/6-31G

States and conformations

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