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	-234.726940
Energy at 298.15K	-234.736373
HF Energy	-234.726940
Nuclear repulsion energy	213.590366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3055	62.28
2	A'	3148	3048	0.00
3	A'	3127	3028	0.00
4	A'	3125	3026	31.69
5	A'	3107	3009	12.51
6	A'	3103	3005	0.00
7	A'	3011	2916	0.00
8	A'	3011	2915	71.52
9	A'	1703	1649	0.00
10	A'	1660	1607	14.30
11	A'	1498	1451	0.00
12	A'	1494	1447	22.04
13	A'	1474	1428	0.00
14	A'	1426	1381	7.79
15	A'	1412	1367	0.00
16	A'	1378	1335	8.22
17	A'	1298	1257	0.00
18	A'	1263	1223	0.42
19	A'	1174	1137	0.00
20	A'	1081	1047	0.37
21	A'	1005	973	0.00
22	A'	924	895	37.63
23	A'	915	886	0.00
24	A'	635	615	0.00
25	A'	514	498	15.87
26	A'	264	255	0.00
27	A'	177	172	0.13
28	A"	3049	2953	43.60
29	A"	3049	2953	0.25
30	A"	1490	1442	0.00
31	A"	1490	1442	10.33
32	A"	1057	1024	0.00
33	A"	1056	1022	3.27
34	A"	1020	988	1.35
35	A"	985	954	0.00
36	A"	809	783	0.00
37	A"	703	680	58.73
38	A"	468	453	0.00
39	A"	316	306	0.06
40	A"	128	124	0.00
41	A"	119	116	0.62
42	A"	65	63	0.58

Atom	x (Å)	y (Å)	z (Å)
H1	-0.917	2.596	0.000
C2	-1.082	1.521	0.000
H3	0.972	1.210	0.000
C4	0.000	0.728	0.000
H5	-0.972	-1.210	0.000
C6	0.000	-0.728	0.000
H7	0.917	-2.596	0.000
C8	1.082	-1.521	0.000
H9	2.655	-0.027	0.000
H10	3.036	-1.513	0.878
H11	3.036	-1.513	-0.878
C12	2.523	-1.108	0.000
H13	-2.655	0.027	0.000
H14	-3.036	1.513	0.878
H15	-3.036	1.513	-0.878
C16	-2.523	1.108	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0873	2.3427	2.0808	3.8062	3.4474	5.5056	4.5763	4.4308	5.7684	5.7684	5.0549	3.1017	2.5363	2.5363	2.1893
C2	1.0873		2.0779	1.3419	2.7334	2.4955	4.5763	3.7334	4.0447	5.1898	5.1898	4.4623	2.1693	2.1418	2.1418	1.4989
H3	2.3427	2.0779		1.0854	3.1048	2.1681	3.8062	2.7334	2.0881	3.5278	3.5278	2.7893	3.8153	4.1142	4.1142	3.4970
C4	2.0808	1.3419	1.0854		2.1681	1.4553	3.4474	2.4955	2.7598	3.8739	3.8739	3.1204	2.7457	3.2563	3.2563	2.5518
H5	3.8062	2.7334	3.1048	2.1681		1.0854	2.3427	2.0779	3.8153	4.1142	4.1142	3.4970	2.0881	3.5278	3.5278	2.7893
C6	3.4474	2.4955	2.1681	1.4553	1.0854		2.0808	1.3419	2.7457	3.2563	3.2563	2.5518	2.7598	3.8739	3.8739	3.1204
H7	5.5056	4.5763	3.8062	3.4474	2.3427	2.0808		1.0873	3.1017	2.5363	2.5363	2.1893	4.4308	5.7684	5.7684	5.0549
C8	4.5763	3.7334	2.7334	2.4955	2.0779	1.3419	1.0873		2.1693	2.1418	2.1418	1.4989	4.0447	5.1898	5.1898	4.4623
H9	4.4308	4.0447	2.0881	2.7598	3.8153	2.7457	3.1017	2.1693		1.7682	1.7682	1.0896	5.3097	5.9600	5.9600	5.3008
H10	5.7684	5.1898	3.5278	3.8739	4.1142	3.2563	2.5363	2.1418	1.7682		1.7568	1.0946	5.9600	6.7836	7.0074	6.2083
H11	5.7684	5.1898	3.5278	3.8739	4.1142	3.2563	2.5363	2.1418	1.7682	1.7568		1.0946	5.9600	7.0074	6.7836	6.2083
C12	5.0549	4.4623	2.7893	3.1204	3.4970	2.5518	2.1893	1.4989	1.0896	1.0946	1.0946		5.3008	6.2083	6.2083	5.5117
H13	3.1017	2.1693	3.8153	2.7457	2.0881	2.7598	4.4308	4.0447	5.3097	5.9600	5.9600	5.3008		1.7682	1.7682	1.0896
H14	2.5363	2.1418	4.1142	3.2563	3.5278	3.8739	5.7684	5.1898	5.9600	6.7836	7.0074	6.2083	1.7682		1.7568	1.0946
H15	2.5363	2.1418	4.1142	3.2563	3.5278	3.8739	5.7684	5.1898	5.9600	7.0074	6.7836	6.2083	1.7682	1.7568		1.0946
C16	2.1893	1.4989	3.4970	2.5518	2.7893	3.1204	5.0549	4.4623	5.3008	6.2083	6.2083	5.5117	1.0896	1.0946	1.0946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.492	H1	C2	C16	114.734
C2	C4	H3	117.362	C2	C4	C6	126.242
C2	C16	H13	112.917	C2	C16	H14	110.374
C2	C16	H15	110.374	H3	C4	C6	116.396
C4	C2	C16	127.773	C4	C6	H5	116.396
C4	C6	C8	126.242	H5	C6	C8	117.362
C6	C8	H7	117.493	C6	C8	C12	127.773
H7	C8	C12	114.734	C8	C12	H9	112.917
C8	C12	H10	110.374	C8	C12	H11	110.374
H9	C12	H10	108.101	H9	C12	H11	108.101
H10	C12	H11	106.744	H13	C16	H14	108.101
H13	C16	H15	108.101	H14	C16	H15	106.744

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

using model chemistry: TPSSh/cc-pVTZ

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	0.085
2	C	-0.117
3	H	0.083
4	C	-0.082
5	H	0.083
6	C	-0.082
7	H	0.085
8	C	-0.117
9	H	0.073
10	H	0.081
11	H	0.081
12	C	-0.206
13	H	0.073
14	H	0.081
15	H	0.081
16	C	-0.206

	x	y	z
x	9.673	0.159	0.000
y	0.159	18.811	0.000
z	0.000	0.000	7.005

<r²>	245.633
(<r²>)^1/2	15.673

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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