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	-233.894473
Energy at 298.15K
HF Energy	-233.019952
Nuclear repulsion energy	206.426515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	2995	0.00
2	A	3119	2986	11.15
3	A	3078	2947	0.00
4	A	3045	2916	1.57
5	A	3043	2913	59.48
6	A	2345	2245	0.06
7	A	1535	1470	3.16
8	A	1526	1461	0.00
9	A	1520	1455	3.28
10	A	1446	1385	7.07
11	A	1382	1324	0.18
12	A	1310	1254	0.00
13	A	1113	1066	1.37
14	A	1108	1060	0.00
15	A	1016	973	0.02
16	A	786	752	0.00
17	A	697	667	0.25
18	A	430	412	7.55
19	A	356	341	0.00
20	A	216	207	0.00
21	A	90	86	1.73
22	A	4i	4i	0.00
23	B	3128	2995	68.37
24	B	3119	2986	66.91
25	B	3077	2946	17.79
26	B	3045	2915	44.84
27	B	3043	2913	8.49
28	B	1535	1469	3.95
29	B	1526	1461	15.71
30	B	1519	1454	1.59
31	B	1446	1384	1.02
32	B	1385	1326	31.92
33	B	1314	1258	0.03
34	B	1175	1125	1.11
35	B	1132	1083	0.91
36	B	1101	1054	4.61
37	B	945	905	0.16
38	B	794	760	2.72
39	B	538	515	0.38
40	B	291	278	3.62
41	B	202	194	0.14
42	B	156	149	4.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.606	-0.575
C2	-0.000	-0.606	-0.575
C3	0.000	2.080	-0.551
C4	-0.000	-2.080	-0.551
C5	-0.000	2.649	0.876
C6	0.000	-2.649	0.876
H7	0.880	2.444	-1.099
H8	-0.879	2.444	-1.099
H9	-0.880	-2.444	-1.099
H10	0.879	-2.444	-1.099
H11	-0.000	3.746	0.854
H12	-0.887	2.315	1.425
H13	0.886	2.315	1.425
H14	0.000	-3.746	0.854
H15	0.887	-2.315	1.425
H16	-0.886	-2.315	1.425

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2130	1.4741	2.6869	2.5056	3.5644	2.1037	2.1037	3.2179	3.2179	3.4493	2.7759	2.7759	4.5809	3.6499	3.6499
C2	1.2130		2.6869	1.4741	3.5644	2.5056	3.2179	3.2179	2.1037	2.1037	4.5809	3.6499	3.6499	3.4493	2.7759	2.7759
C3	1.4741	2.6869		4.1607	1.5362	4.9403	1.0983	1.0983	4.6417	4.6417	2.1792	2.1789	2.1789	5.9933	4.9001	4.9002
C4	2.6869	1.4741	4.1607		4.9403	1.5362	4.6417	4.6417	1.0983	1.0983	5.9933	4.9001	4.9002	2.1792	2.1789	2.1789
C5	2.5056	3.5644	1.5362	4.9403		5.2988	2.1715	2.1715	5.5333	5.5334	1.0966	1.0954	1.0954	6.3952	5.0729	5.0727
C6	3.5644	2.5056	4.9403	1.5362	5.2988		5.5333	5.5334	2.1715	2.1715	6.3952	5.0729	5.0727	1.0966	1.0954	1.0954
H7	2.1037	3.2179	1.0983	4.6417	2.1715	5.5333		1.7593	5.1955	4.8884	2.5065	3.0835	2.5275	6.5501	5.3870	5.6692
H8	2.1037	3.2179	1.0983	4.6417	2.1715	5.5334	1.7593		4.8884	5.1953	2.5066	2.5275	3.0835	6.5502	5.6694	5.3873
H9	3.2179	2.1037	4.6417	1.0983	5.5333	2.1715	5.1955	4.8884		1.7593	6.5501	5.3870	5.6692	2.5065	3.0835	2.5275
H10	3.2179	2.1037	4.6417	1.0983	5.5334	2.1715	4.8884	5.1953	1.7593		6.5502	5.6694	5.3873	2.5066	2.5275	3.0835
H11	3.4493	4.5809	2.1792	5.9933	1.0966	6.3952	2.5065	2.5066	6.5501	6.5502		1.7774	1.7774	7.4916	6.1519	6.1518
H12	2.7759	3.6499	2.1789	4.9001	1.0954	5.0729	3.0835	2.5275	5.3870	5.6694	1.7774		1.7732	6.1519	4.9582	4.6300
H13	2.7759	3.6499	2.1789	4.9002	1.0954	5.0727	2.5275	3.0835	5.6692	5.3873	1.7774	1.7732		6.1518	4.6300	4.9577
H14	4.5809	3.4493	5.9933	2.1792	6.3952	1.0966	6.5501	6.5502	2.5065	2.5066	7.4916	6.1519	6.1518		1.7774	1.7774
H15	3.6499	2.7759	4.9001	2.1789	5.0729	1.0954	5.3870	5.6694	3.0835	2.5275	6.1519	4.9582	4.6300	1.7774		1.7732
H16	3.6499	2.7759	4.9002	2.1789	5.0727	1.0954	5.6692	5.3873	2.5275	3.0835	6.1518	4.6300	4.9577	1.7774	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.078	C1	C3	C5	112.663
C1	C3	H7	108.859	C1	C3	H8	108.859
C2	C1	C3	179.078	C2	C4	C6	112.663
C2	C4	H9	108.859	C2	C4	H10	108.859
C3	C5	H11	110.618	C3	C5	H12	110.665
C3	C5	H13	110.665	C4	C6	H14	110.618
C4	C6	H15	110.665	C4	C6	H16	110.665
C5	C3	H7	109.908	C5	C3	H8	109.908
C6	C4	H9	109.908	C6	C4	H10	109.908
H7	C3	H8	106.442	H9	C4	H10	106.442
H11	C5	H12	108.364	H11	C5	H13	108.364
H12	C5	H13	108.075	H14	C6	H15	108.364
H14	C6	H16	108.364	H15	C6	H15	0.000

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

using model chemistry: QCISD/6-311G*

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: QCISD/6-311G*

States and conformations

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