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	-233.020799
Energy at 298.15K	-233.030554
Nuclear repulsion energy	208.755892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3302	2986	0.00
2	A_g	3299	2983	0.00
3	A_g	3250	2939	0.00
4	A_g	3170	2867	0.00
5	A_g	1902	1719	0.00
6	A_g	1616	1462	0.00
7	A_g	1549	1401	0.00
8	A_g	1475	1333	0.00
9	A_g	1436	1298	0.00
10	A_g	1279	1156	0.00
11	A_g	1172	1060	0.00
12	A_g	1004	908	0.00
13	A_g	459	415	0.00
14	A_g	358	324	0.00
15	A_u	3218	2910	64.57
16	A_u	1601	1447	12.94
17	A_u	1169	1057	9.52
18	A_u	1121	1014	96.08
19	A_u	847	766	2.38
20	A_u	244	220	1.45
21	A_u	174	157	0.42
22	A_u	104	94	2.02
23	B_g	3218	2909	0.00
24	B_g	1601	1448	0.00
25	B_g	1171	1059	0.00
26	B_g	1069	967	0.00
27	B_g	957	865	0.00
28	B_g	363	329	0.00
29	B_g	204	185	0.00
30	B_u	3312	2994	84.64
31	B_u	3297	2981	21.20
32	B_u	3251	2939	42.09
33	B_u	3170	2866	116.18
34	B_u	1839	1663	3.01
35	B_u	1612	1457	18.16
36	B_u	1542	1395	13.82
37	B_u	1449	1310	2.99
38	B_u	1373	1241	2.92
39	B_u	1173	1061	1.06
40	B_u	1000	904	19.32
41	B_u	583	527	0.29
42	B_u	151	137	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	1.121	-2.982	0.000
C2	-1.121	2.982	0.000
C3	0.000	0.734	0.000
C4	0.000	-0.734	0.000
C5	-1.097	1.480	0.000
C6	1.097	-1.480	0.000
H7	0.118	-3.395	0.000
H8	-0.118	3.395	0.000
H9	1.643	-3.362	0.874
H10	1.643	-3.362	-0.874
H11	-1.643	3.362	0.874
H12	-1.643	3.362	-0.874
H13	0.967	1.214	0.000
H14	-0.967	-1.214	0.000
H15	-2.059	0.990	0.000
H16	2.059	-0.990	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3711	3.8809	2.5121	4.9829	1.5016	1.0847	6.4955	1.0871	1.0871	6.9745	6.9745	4.1987	2.7358	5.0878	2.2022
C2	6.3711		2.5121	3.8809	1.5016	4.9829	6.4955	1.0847	6.9745	6.9745	1.0871	1.0871	2.7358	4.1987	2.2022	5.0878
C3	3.8809	2.5121		1.4673	1.3269	2.4709	4.1298	2.6634	4.4985	4.4985	3.2204	3.2204	1.0799	2.1746	2.0751	2.6853
C4	2.5121	3.8809	1.4673		2.4709	1.3269	2.6634	4.1298	3.2204	3.2204	4.4985	4.4985	2.1746	1.0799	2.6853	2.0751
C5	4.9829	1.5016	1.3269	2.4709		3.6849	5.0239	2.1500	5.6319	5.6319	2.1452	2.1452	2.0811	2.6976	1.0804	4.0078
C6	1.5016	4.9829	2.4709	1.3269	3.6849		2.1500	5.0239	2.1452	2.1452	5.6319	5.6319	2.6976	2.0811	4.0078	1.0804
H7	1.0847	6.4955	4.1298	2.6634	5.0239	2.1500		6.7931	1.7589	1.7589	7.0363	7.0363	4.6862	2.4354	4.8949	3.0908
H8	6.4955	1.0847	2.6634	4.1298	2.1500	5.0239	6.7931		7.0363	7.0363	1.7589	1.7589	2.4354	4.6862	3.0908	4.8949
H9	1.0871	6.9745	4.4985	3.2204	5.6319	2.1452	1.7589	7.0363		1.7487	7.4835	7.6851	4.7072	3.4916	5.7800	2.5618
H10	1.0871	6.9745	4.4985	3.2204	5.6319	2.1452	1.7589	7.0363	1.7487		7.6851	7.4835	4.7072	3.4916	5.7800	2.5618
H11	6.9745	1.0871	3.2204	4.4985	2.1452	5.6319	7.0363	1.7589	7.4835	7.6851		1.7487	3.4916	4.7072	2.5618	5.7800
H12	6.9745	1.0871	3.2204	4.4985	2.1452	5.6319	7.0363	1.7589	7.6851	7.4835	1.7487		3.4916	4.7072	2.5618	5.7800
H13	4.1987	2.7358	1.0799	2.1746	2.0811	2.6976	4.6862	2.4354	4.7072	4.7072	3.4916	3.4916		3.1044	3.0348	2.4595
H14	2.7358	4.1987	2.1746	1.0799	2.6976	2.0811	2.4354	4.6862	3.4916	3.4916	4.7072	4.7072	3.1044		2.4595	3.0348
H15	5.0878	2.2022	2.0751	2.6853	1.0804	4.0078	4.8949	3.0908	5.7800	5.7800	2.5618	2.5618	3.0348	2.4595		4.5696
H16	2.2022	5.0878	2.6853	2.0751	4.0078	1.0804	3.0908	4.8949	2.5618	2.5618	5.7800	5.7800	2.4595	3.0348	4.5696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	125.164	C1	C6	H16	116.102
C2	C5	C3	125.164	C2	C5	H15	116.102
C3	C4	C6	124.253	C3	C4	H14	116.411
C3	C5	H15	118.733	C4	C3	C5	124.253
C4	C3	H13	116.411	C4	C6	H16	118.733
C5	C2	H8	111.446	C5	C2	H11	110.908
C5	C2	H12	110.908	C5	C3	H13	119.337
C6	C1	H7	111.446	C6	C1	H9	110.908
C6	C1	H10	110.908	C6	C4	H14	119.337
H7	C1	H9	108.167	H7	C1	H10	108.167
H8	C2	H11	108.167	H8	C2	H12	108.167
H9	C1	H10	107.081	H11	C2	H12	107.081

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

using model chemistry: HF/6-31+G**

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	CHELPG	ESP
1	C	-0.549	-0.001	-0.291
2	C	-0.549	-0.001	-0.298
3	C	-0.136	-0.162	-0.299
4	C	-0.136	-0.162	-0.316
5	C	-0.001	-0.148	0.013
6	C	-0.001	-0.148	0.020
7	H	0.133	0.020	0.092
8	H	0.133	0.020	0.095
9	H	0.135	0.018	0.090
10	H	0.135	0.018	0.090
11	H	0.135	0.018	0.092
12	H	0.135	0.018	0.092
13	H	0.143	0.135	0.200
14	H	0.143	0.135	0.205
15	H	0.140	0.119	0.108
16	H	0.140	0.119	0.107

	x	y	z
x	12.145	-4.574	0.000
y	-4.574	14.543	0.000
z	0.000	0.000	7.312

<r²>	290.153
(<r²>)^1/2	17.034

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

using model chemistry: HF/6-31+G**

States and conformations

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