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	-234.354393
Energy at 298.15K	-234.364135
HF Energy	-234.354393
Nuclear repulsion energy	212.278028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	3112	6.93
2	A	3169	3026	0.42
3	A	3156	3013	37.10
4	A	3111	2970	20.32
5	A	3035	2897	6.76
6	A	1729	1651	6.42
7	A	1481	1414	3.96
8	A	1450	1385	2.42
9	A	1368	1306	0.13
10	A	1321	1262	1.03
11	A	1245	1189	0.03
12	A	1096	1046	0.03
13	A	1054	1007	2.73
14	A	1029	983	9.90
15	A	956	912	4.17
16	A	945	902	21.84
17	A	786	750	0.21
18	A	638	609	9.18
19	A	415	396	0.03
20	A	351	335	0.17
21	A	101	97	0.06
22	A	74	71	0.03
23	B	3259	3112	24.05
24	B	3169	3026	7.32
25	B	3156	3013	13.49
26	B	3093	2953	6.22
27	B	3039	2902	37.26
28	B	1732	1654	28.38
29	B	1492	1425	10.92
30	B	1452	1387	0.15
31	B	1328	1268	0.78
32	B	1310	1251	0.37
33	B	1268	1211	1.75
34	B	1184	1130	2.66
35	B	1033	986	27.96
36	B	965	922	4.49
37	B	947	904	77.79
38	B	941	899	6.22
39	B	665	635	25.17
40	B	439	419	1.61
41	B	218	208	0.23
42	B	116	111	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.643	-0.290
C2	0.421	-0.643	-0.290
C3	0.421	1.880	-0.335
C4	-0.421	-1.880	-0.335
C5	0.427	2.840	0.591
C6	-0.427	-2.840	0.591
H7	-1.087	0.625	-1.165
H8	-1.066	0.660	0.596
H9	1.087	-0.625	-1.165
H10	1.066	-0.660	0.596
H11	1.081	1.978	-1.200
H12	-1.081	-1.978	-1.200
H13	1.065	3.714	0.503
H14	-0.213	2.782	1.470
H15	-1.065	-3.714	0.503
H16	0.213	-2.782	1.470

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5378	1.4968	2.5243	2.5136	3.5929	1.1000	1.0965	2.1562	2.1668	2.2053	2.8523	3.5019	2.7776	4.4754	3.9032
C2	1.5378		2.5243	1.4968	3.5929	2.5136	2.1562	2.1668	1.1000	1.0965	2.8523	2.2053	4.4754	3.9032	3.5019	2.7776
C3	1.4968	2.5243		3.8539	1.3337	4.8843	2.1305	2.1373	2.7220	2.7817	1.0917	4.2297	2.1163	2.1151	5.8485	5.0044
C4	2.5243	1.4968	3.8539		4.8843	1.3337	2.7220	2.7817	2.1305	2.1373	4.2297	1.0917	5.8485	5.0044	2.1163	2.1151
C5	2.5136	3.5929	1.3337	4.8843		5.7430	3.2065	2.6417	3.9401	3.5575	2.0922	5.3564	1.0860	1.0880	6.7216	5.6943
C6	3.5929	2.5136	4.8843	1.3337	5.7430		3.9401	3.5575	3.2065	2.6417	5.3564	2.0922	6.7216	5.6943	1.0860	1.0880
H7	1.1000	2.1562	2.1305	2.7220	3.2065	3.9401		1.7619	2.5084	3.0643	2.5560	2.6034	4.1177	3.5159	4.6483	4.4991
H8	1.0965	2.1668	2.1373	2.7817	2.6417	3.5575	1.7619		3.0643	2.5072	3.0938	3.1915	3.7250	2.4486	4.3746	3.7745
H9	2.1562	1.1000	2.7220	2.1305	3.9401	3.2065	2.5084	3.0643		1.7619	2.6034	2.5560	4.6483	4.4991	4.1177	3.5159
H10	2.1668	1.0965	2.7817	2.1373	3.5575	2.6417	3.0643	2.5072	1.7619		3.1915	3.0938	4.3746	3.7745	3.7250	2.4486
H11	2.2053	2.8523	1.0917	4.2297	2.0922	5.3564	2.5560	3.0938	2.6034	3.1915		4.5083	2.4313	3.0733	6.3167	5.5265
H12	2.8523	2.2053	4.2297	1.0917	5.3564	2.0922	2.6034	3.1915	2.5560	3.0938	4.5083		6.3167	5.5265	2.4313	3.0733
H13	3.5019	4.4754	2.1163	5.8485	1.0860	6.7216	4.1177	3.7250	4.6483	4.3746	2.4313	6.3167		1.8533	7.7268	6.6227
H14	2.7776	3.9032	2.1151	5.0044	1.0880	5.6943	3.5159	2.4486	4.4991	3.7745	3.0733	5.5265	1.8533		6.6227	5.5810
H15	4.4754	3.5019	5.8485	2.1163	6.7216	1.0860	4.6483	4.3746	4.1177	3.7250	6.3167	2.4313	7.7268	6.6227		1.8533
H16	3.9032	2.7776	5.0044	2.1151	5.6943	1.0880	4.4991	3.7745	3.5159	2.4486	5.5265	3.0733	6.6227	5.5810	1.8533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.572	C1	C2	H9	108.516
C1	C2	H10	109.544	C1	C3	C5	125.151
C1	C3	H11	115.965	C2	C1	C3	112.572
C2	C1	H7	108.516	C2	C1	H8	109.544
C2	C4	C6	125.151	C2	C4	H12	115.965
C3	C1	H7	109.302	C3	C1	H8	110.052
C3	C5	H13	121.664	C3	C5	H14	121.373
C4	C2	H9	109.302	C4	C2	H10	110.052
C4	C6	H15	121.664	C4	C6	H16	121.373
C5	C3	H11	118.881	C6	C4	H12	118.881
H7	C1	H8	106.669	H9	C2	H10	106.669
H13	C5	H14	116.963	H15	C6	H16	116.963

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)

using model chemistry: HSEh1PBE/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
1	C	-0.513
2	C	-0.513
3	C	0.203
4	C	0.203
5	C	-0.479
6	C	-0.479
7	H	0.172
8	H	0.169
9	H	0.172
10	H	0.169
11	H	0.144
12	H	0.144
13	H	0.154
14	H	0.148
15	H	0.154
16	H	0.148

	x	y	z	Total
	0.000	0.000	-0.271	0.271
CHELPG
AIM
ESP

	x	y	z
x	8.690	1.072	0.000
y	1.072	14.204	0.000
z	0.000	0.000	10.168

<r²>	254.611
(<r²>)^1/2	15.957

All results from a given calculation for C6H10 (1,5-Hexadiene)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)