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	-233.958778
Energy at 298.15K
HF Energy	-232.997994
Nuclear repulsion energy	204.872289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3154	3081
2	A	3145	3072
3	A	3083	3011
4	A	3063	2993
5	A	3044	2974
6	A	2280	2227
7	A	1550	1514
8	A	1540	1504
9	A	1531	1495
10	A	1454	1420
11	A	1384	1352
12	A	1310	1280
13	A	1116	1090
14	A	1111	1085
15	A	1017	994
16	A	793	775
17	A	697	681
18	A	425	415
19	A	322	315
20	A	200	195
21	A	88	86
22	A	20i	20i
23	B	3154	3081
24	B	3144	3072
25	B	3082	3011
26	B	3063	2992
27	B	3044	2974
28	B	1550	1514
29	B	1541	1505
30	B	1529	1494
31	B	1453	1419
32	B	1385	1353
33	B	1314	1284
34	B	1181	1154
35	B	1136	1110
36	B	1102	1076
37	B	948	926
38	B	801	783
39	B	494	483
40	B	296	289
41	B	171	167
42	B	151	148

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.619	-0.586
C2	0.001	-0.619	-0.586
C3	-0.001	2.101	-0.557
C4	0.001	-2.101	-0.557
C5	-0.001	2.655	0.886
C6	0.001	-2.655	0.886
H7	0.888	2.473	-1.101
H8	-0.889	2.473	-1.101
H9	-0.888	-2.473	-1.101
H10	0.889	-2.473	-1.101
H11	-0.001	3.760	0.875
H12	-0.895	2.309	1.433
H13	0.894	2.309	1.433
H14	0.001	-3.760	0.875
H15	0.895	-2.309	1.433
H16	-0.894	-2.309	1.433

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2380	1.4827	2.7205	2.5123	3.5896	2.1198	2.1198	3.2580	3.2588	3.4640	2.7810	2.7810	4.6161	3.6679	3.6672
C2	1.2380		2.7205	1.4827	3.5896	2.5123	3.2580	3.2588	2.1198	2.1198	4.6161	3.6679	3.6672	3.4640	2.7810	2.7810
C3	1.4827	2.7205		4.2028	1.5450	4.9703	1.1065	1.1065	4.6916	4.6922	2.1908	2.1915	2.1915	6.0336	4.9208	4.9203
C4	2.7205	1.4827	4.2028		4.9703	1.5450	4.6916	4.6922	1.1065	1.1065	6.0336	4.9208	4.9203	2.1908	2.1915	2.1915
C5	2.5123	3.5896	1.5450	4.9703		5.3099	2.1843	2.1843	5.5709	5.5713	1.1050	1.1042	1.1042	6.4148	5.0738	5.0733
C6	3.5896	2.5123	4.9703	1.5450	5.3099		5.5709	5.5713	2.1843	2.1843	6.4148	5.0738	5.0733	1.1050	1.1042	1.1042
H7	2.1198	3.2580	1.1065	4.6916	2.1843	5.5709		1.7767	5.2556	4.9467	2.5199	3.1031	2.5400	6.5989	5.4125	5.6981
H8	2.1198	3.2588	1.1065	4.6922	2.1843	5.5713	1.7767		4.9467	5.2565	2.5199	2.5400	3.1031	6.5993	5.6990	5.4125
H9	3.2580	2.1198	4.6916	1.1065	5.5709	2.1843	5.2556	4.9467		1.7767	6.5989	5.4125	5.6981	2.5199	3.1031	2.5400
H10	3.2588	2.1198	4.6922	1.1065	5.5713	2.1843	4.9467	5.2565	1.7767		6.5993	5.6990	5.4125	2.5199	2.5400	3.1031
H11	3.4640	4.6161	2.1908	6.0336	1.1050	6.4148	2.5199	2.5199	6.5989	6.5993		1.7935	1.7935	7.5198	6.1600	6.1596
H12	2.7810	3.6679	2.1915	4.9208	1.1042	5.0738	3.1031	2.5400	5.4125	5.6990	1.7935		1.7887	6.1600	4.9529	4.6181
H13	2.7810	3.6672	2.1915	4.9203	1.1042	5.0733	2.5400	3.1031	5.6981	5.4125	1.7935	1.7887		6.1596	4.6181	4.9518
H14	4.6161	3.4640	6.0336	2.1908	6.4148	1.1050	6.5989	6.5993	2.5199	2.5199	7.5198	6.1600	6.1596		1.7935	1.7935
H15	3.6679	2.7810	4.9208	2.1915	5.0738	1.1042	5.4125	5.6990	3.1031	2.5400	6.1600	4.9529	4.6181	1.7935		1.7887
H16	3.6672	2.7810	4.9203	2.1915	5.0733	1.1042	5.6981	5.4125	2.5400	3.1031	6.1596	4.6181	4.9518	1.7935	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.862	C1	C3	C5	112.131
C1	C3	H7	109.045	C1	C3	H8	109.045
C2	C1	C3	178.862	C2	C4	C6	112.131
C2	C4	H9	109.045	C2	C4	H10	109.045
C3	C5	H11	110.426	C3	C5	H12	110.526
C3	C5	H13	110.526	C4	C6	H14	110.426
C4	C6	H15	110.526	C4	C6	H16	110.526
C5	C3	H7	109.829	C5	C3	H8	109.829
C6	C4	H9	109.829	C6	C4	H10	109.829
H7	C3	H8	106.812	H9	C4	H10	106.812
H11	C5	H12	108.554	H11	C5	H13	108.554
H12	C5	H13	108.184	H14	C6	H15	108.554
H14	C6	H16	108.554	H15	C6	H15	0.000

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

using model chemistry: MP4/aug-cc-pVDZ

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: MP4/aug-cc-pVDZ

States and conformations

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