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	-233.487897
Energy at 298.15K
HF Energy	-232.883960
Nuclear repulsion energy	204.277515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	2981	0.00
2	A	3099	2973	13.57
3	A	3033	2910	0.00
4	A	3024	2901	26.28
5	A	3004	2882	38.46
6	A	2327	2233	0.00
7	A	1559	1496	2.10
8	A	1549	1486	0.00
9	A	1546	1483	3.12
10	A	1471	1411	4.20
11	A	1402	1345	0.02
12	A	1319	1266	0.00
13	A	1129	1083	0.00
14	A	1119	1074	1.03
15	A	1006	965	0.27
16	A	805	772	0.00
17	A	683	656	0.31
18	A	421	404	6.22
19	A	299	287	0.00
20	A	122	118	0.00
21	A	81	78	1.61
22	A	7i	7i	0.00
23	B	3107	2981	72.85
24	B	3098	2973	69.32
25	B	3033	2910	33.29
26	B	3023	2901	27.19
27	B	3004	2882	24.81
28	B	1558	1495	4.37
29	B	1550	1487	10.87
30	B	1544	1481	0.98
31	B	1471	1411	0.09
32	B	1395	1338	26.18
33	B	1322	1269	0.15
34	B	1173	1126	7.60
35	B	1152	1106	0.71
36	B	1096	1052	2.56
37	B	931	893	0.00
38	B	814	781	3.38
39	B	471	452	0.84
40	B	289	278	3.13
41	B	141	135	4.36
42	B	128	123	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.613	-0.586
C2	0.000	-0.613	-0.586
C3	0.000	2.103	-0.556
C4	-0.000	-2.103	-0.556
C5	0.007	2.681	0.887
C6	-0.007	-2.681	0.887
H7	0.883	2.480	-1.105
H8	-0.886	2.481	-1.097
H9	-0.883	-2.480	-1.105
H10	0.886	-2.481	-1.097
H11	0.008	3.783	0.859
H12	-0.883	2.346	1.443
H13	0.902	2.345	1.435
H14	-0.008	-3.783	0.859
H15	0.883	-2.346	1.443
H16	-0.902	-2.345	1.435

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2264	1.4900	2.7163	2.5392	3.6088	2.1293	2.1294	3.2581	3.2590	3.4843	2.8105	2.8102	4.6282	3.6953	3.6940
C2	1.2264		2.7163	1.4900	3.6088	2.5392	3.2581	3.2590	2.1293	2.1294	4.6282	3.6953	3.6940	3.4843	2.8105	2.8102
C3	1.4900	2.7163		4.2058	1.5547	4.9970	1.1055	1.1055	4.6994	4.6999	2.1971	2.1988	2.1988	6.0541	4.9566	4.9556
C4	2.7163	1.4900	4.2058		4.9970	1.5547	4.6994	4.6999	1.1055	1.1055	6.0541	4.9566	4.9556	2.1971	2.1988	2.1988
C5	2.5392	3.6088	1.5547	4.9970		5.3623	2.1855	2.1855	5.6035	5.5997	1.1027	1.1017	1.1017	6.4647	5.1331	5.1366
C6	3.6088	2.5392	4.9970	1.5547	5.3623		5.6035	5.5997	2.1855	2.1855	6.4647	5.1331	5.1366	1.1027	1.1017	1.1017
H7	2.1293	3.2581	1.1055	4.6994	2.1855	5.6035		1.7690	5.2648	4.9609	2.5144	3.1028	2.5438	6.6245	5.4575	5.7370
H8	2.1294	3.2590	1.1055	4.6999	2.1855	5.5997	1.7690		4.9609	5.2690	2.5148	2.5434	3.1029	6.6212	5.7343	5.4493
H9	3.2581	2.1293	4.6994	1.1055	5.6035	2.1855	5.2648	4.9609		1.7690	6.6245	5.4575	5.7370	2.5144	3.1028	2.5438
H10	3.2590	2.1294	4.6999	1.1055	5.5997	2.1855	4.9609	5.2690	1.7690		6.6212	5.7343	5.4493	2.5148	2.5434	3.1029
H11	3.4843	4.6282	2.1971	6.0541	1.1027	6.4647	2.5144	2.5148	6.6245	6.6212		1.7891	1.7891	7.5670	6.2191	6.2219
H12	2.8105	3.6953	2.1988	4.9566	1.1017	5.1331	3.1028	2.5434	5.4575	5.7343	1.7891		1.7851	6.2191	5.0136	4.6907
H13	2.8102	3.6940	2.1988	4.9556	1.1017	5.1366	2.5438	3.1029	5.7370	5.4493	1.7891	1.7851		6.2219	4.6907	5.0242
H14	4.6282	3.4843	6.0541	2.1971	6.4647	1.1027	6.6245	6.6212	2.5144	2.5148	7.5670	6.2191	6.2219		1.7891	1.7891
H15	3.6953	2.8105	4.9566	2.1988	5.1331	1.1017	5.4575	5.7343	3.1028	2.5434	6.2191	5.0136	4.6907	1.7891		1.7851
H16	3.6940	2.8102	4.9556	2.1988	5.1366	1.1017	5.7370	5.4493	2.5438	3.1029	6.2219	4.6907	5.0242	1.7891	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.833	C1	C3	C5	112.999
C1	C3	H7	109.355	C1	C3	H8	109.357
C2	C1	C3	178.833	C2	C4	C6	112.999
C2	C4	H9	109.355	C2	C4	H10	109.357
C3	C5	H11	110.378	C3	C5	H12	110.572
C3	C5	H13	110.575	C4	C6	H14	110.378
C4	C6	H15	110.572	C4	C6	H16	110.575
C5	C3	H7	109.314	C5	C3	H8	109.314
C6	C4	H9	109.314	C6	C4	H10	109.314
H7	C3	H8	106.281	H9	C4	H10	106.281
H11	C5	H12	108.509	H11	C5	H13	108.509
H12	C5	H13	108.226	H14	C6	H15	108.509
H14	C6	H16	108.509	H15	C6	H15	0.000

All results from a given calculation for C₆H₁₀ (3-Hexyne)

using model chemistry: CCD/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

All results from a given calculation for C6H10 (3-Hexyne)

using model chemistry: CCD/6-31G

States and conformations

All results from a given calculation for C₆H₁₀ (3-Hexyne)