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	-234.275449
Energy at 298.15K
HF Energy	-234.275449
Nuclear repulsion energy	205.555837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3069	3051	0.00
2	A	3064	3046	7.78
3	A	2981	2964	0.00
4	A	2979	2961	29.05
5	A	2948	2931	29.82
6	A	2294	2280	0.02
7	A	1429	1421	1.06
8	A	1413	1405	0.00
9	A	1396	1388	3.61
10	A	1339	1331	1.51
11	A	1287	1280	0.01
12	A	1228	1221	0.00
13	A	1051	1045	1.34
14	A	1040	1034	0.00
15	A	981	975	0.00
16	A	755	751	0.00
17	A	687	683	0.01
18	A	413	411	5.91
19	A	352	350	0.00
20	A	222	220	0.00
21	A	85	84	1.53
22	A	9i	9i	0.00
23	B	3069	3051	41.70
24	B	3063	3046	47.24
25	B	2980	2963	20.77
26	B	2978	2961	34.50
27	B	2948	2931	36.42
28	B	1429	1421	1.84
29	B	1414	1406	12.17
30	B	1395	1387	1.68
31	B	1338	1330	0.01
32	B	1301	1294	42.68
33	B	1232	1225	0.16
34	B	1148	1141	6.18
35	B	1061	1055	0.94
36	B	1040	1034	3.42
37	B	913	907	1.69
38	B	760	755	5.42
39	B	519	516	0.98
40	B	282	280	3.85
41	B	199	198	0.14
42	B	151	150	4.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.613	-0.570
C2	-0.000	-0.613	-0.570
C3	0.000	2.077	-0.550
C4	-0.000	-2.077	-0.550
C5	-0.000	2.668	0.872
C6	0.000	-2.668	0.872
H7	0.887	2.452	-1.109
H8	-0.886	2.452	-1.109
H9	-0.887	-2.452	-1.109
H10	0.886	-2.452	-1.109
H11	-0.000	3.776	0.834
H12	-0.895	2.340	1.437
H13	0.895	2.339	1.437
H14	0.000	-3.776	0.834
H15	0.895	-2.340	1.437
H16	-0.895	-2.339	1.437

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2265	1.4642	2.6907	2.5103	3.5842	2.1109	2.1109	3.2358	3.2357	3.4603	2.7945	2.7946	4.6083	3.6808	3.6809
C2	1.2265		2.6907	1.4642	3.5842	2.5103	3.2358	3.2357	2.1109	2.1109	4.6083	3.6808	3.6809	3.4603	2.7945	2.7946
C3	1.4642	2.6907		4.1548	1.5398	4.9539	1.1128	1.1128	4.6487	4.6487	2.1910	2.1950	2.1950	6.0146	4.9252	4.9253
C4	2.6907	1.4642	4.1548		4.9539	1.5398	4.6487	4.6487	1.1128	1.1128	6.0146	4.9252	4.9253	2.1910	2.1950	2.1950
C5	2.5103	3.5842	1.5398	4.9539		5.3360	2.1812	2.1812	5.5606	5.5608	1.1085	1.1082	1.1082	6.4440	5.1182	5.1180
C6	3.5842	2.5103	4.9539	1.5398	5.3360		5.5606	5.5608	2.1812	2.1812	6.4440	5.1182	5.1180	1.1085	1.1082	1.1082
H7	2.1109	3.2358	1.1128	4.6487	2.1812	5.5606		1.7728	5.2141	4.9033	2.5130	3.1095	2.5488	6.5835	5.4255	5.7106
H8	2.1109	3.2357	1.1128	4.6487	2.1812	5.5608	1.7728		4.9033	5.2137	2.5130	2.5488	3.1095	6.5836	5.7107	5.4260
H9	3.2358	2.1109	4.6487	1.1128	5.5606	2.1812	5.2141	4.9033		1.7728	6.5835	5.4255	5.7106	2.5130	3.1095	2.5488
H10	3.2357	2.1109	4.6487	1.1128	5.5608	2.1812	4.9033	5.2137	1.7728		6.5836	5.7107	5.4260	2.5130	2.5488	3.1095
H11	3.4603	4.6083	2.1910	6.0146	1.1085	6.4440	2.5130	2.5130	6.5835	6.5836		1.7965	1.7965	7.5517	6.2099	6.2098
H12	2.7945	3.6808	2.1950	4.9252	1.1082	5.1182	3.1095	2.5488	5.4255	5.7107	1.7965		1.7897	6.2099	5.0099	4.6790
H13	2.7946	3.6809	2.1950	4.9253	1.1082	5.1180	2.5488	3.1095	5.7106	5.4260	1.7965	1.7897		6.2098	4.6790	5.0093
H14	4.6083	3.4603	6.0146	2.1910	6.4440	1.1085	6.5835	6.5836	2.5130	2.5130	7.5517	6.2099	6.2098		1.7965	1.7965
H15	3.6808	2.7945	4.9252	2.1950	5.1182	1.1082	5.4255	5.7107	3.1095	2.5488	6.2099	5.0099	4.6790	1.7965		1.7897
H16	3.6809	2.7946	4.9253	2.1950	5.1180	1.1082	5.7106	5.4260	2.5488	3.1095	6.2098	4.6790	5.0093	1.7965	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.214	C1	C3	C5	113.341
C1	C3	H7	109.234	C1	C3	H8	109.230
C2	C1	C3	179.214	C2	C4	C6	113.341
C2	C4	H9	109.234	C2	C4	H10	109.230
C3	C5	H11	110.592	C3	C5	H12	110.931
C3	C5	H13	110.931	C4	C6	H14	110.592
C4	C6	H15	110.931	C4	C6	H16	110.931
C5	C3	H7	109.573	C5	C3	H8	109.574
C6	C4	H9	109.573	C6	C4	H10	109.574
H7	C3	H8	105.597	H9	C4	H10	105.597
H11	C5	H12	108.286	H11	C5	H13	108.285
H12	C5	H13	107.704	H14	C6	H15	108.286
H14	C6	H16	108.285	H15	C6	H15	0.000

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

using model chemistry: PBEPBE/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

Number	Element	Mulliken
1	C	-0.079
2	C	-0.079
3	C	-0.082
4	C	-0.082
5	C	-0.052
6	C	-0.052
7	H	0.052
8	H	0.052
9	H	0.052
10	H	0.052
11	H	0.026
12	H	0.043
13	H	0.043
14	H	0.026
15	H	0.043
16	H	0.043

<r²>	276.614
(<r²>)^1/2	16.632

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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