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	-234.278564
Energy at 298.15K	-234.287459
HF Energy	-234.278564
Nuclear repulsion energy	205.950802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3081	3039	0.00
2	A	3075	3033	9.43
3	A	2993	2952	29.95
4	A	2991	2950	0.00
5	A	2958	2918	28.59
6	A	2296	2265	0.02
7	A	1472	1452	1.01
8	A	1459	1439	0.00
9	A	1438	1418	3.26
10	A	1369	1350	2.38
11	A	1308	1290	0.01
12	A	1245	1228	0.00
13	A	1061	1046	0.83
14	A	1056	1041	0.00
15	A	976	963	0.04
16	A	761	751	0.00
17	A	687	678	0.06
18	A	416	410	5.55
19	A	361	356	0.00
20	A	222	219	0.00
21	A	87	86	1.37
22	A	11	11	0.00
23	B	3081	3039	47.16
24	B	3075	3032	50.35
25	B	2992	2951	30.47
26	B	2990	2949	24.01
27	B	2958	2918	37.72
28	B	1471	1451	2.21
29	B	1460	1440	11.53
30	B	1436	1416	1.74
31	B	1368	1350	0.03
32	B	1315	1297	46.74
33	B	1249	1232	0.40
34	B	1150	1134	2.22
35	B	1078	1063	0.55
36	B	1047	1032	6.36
37	B	911	899	1.47
38	B	766	755	5.91
39	B	523	516	1.12
40	B	285	281	3.75
41	B	200	198	0.18
42	B	154	152	3.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.611	-0.574
C2	-0.000	-0.611	-0.574
C3	0.000	2.075	-0.551
C4	-0.000	-2.075	-0.551
C5	-0.001	2.661	0.875
C6	0.001	-2.661	0.875
H7	0.882	2.452	-1.103
H8	-0.881	2.452	-1.104
H9	-0.882	-2.452	-1.103
H10	0.881	-2.452	-1.104
H11	-0.001	3.762	0.841
H12	-0.891	2.331	1.433
H13	0.889	2.331	1.434
H14	0.001	-3.762	0.841
H15	0.891	-2.331	1.433
H16	-0.889	-2.331	1.434

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2225	1.4635	2.6859	2.5098	3.5785	2.1085	2.1085	3.2312	3.2312	3.4540	2.7888	2.7888	4.5967	3.6712	3.6712
C2	1.2225		2.6859	1.4635	3.5785	2.5098	3.2312	3.2312	2.1085	2.1085	4.5967	3.6712	3.6712	3.4540	2.7888	2.7888
C3	1.4635	2.6859		4.1492	1.5421	4.9457	1.1067	1.1067	4.6444	4.6444	2.1879	2.1900	2.1900	6.0007	4.9134	4.9135
C4	2.6859	1.4635	4.1492		4.9457	1.5421	4.6444	4.6444	1.1067	1.1067	6.0007	4.9134	4.9135	2.1879	2.1900	2.1900
C5	2.5098	3.5785	1.5421	4.9457		5.3219	2.1762	2.1762	5.5525	5.5528	1.1019	1.1010	1.1010	6.4234	5.1017	5.1015
C6	3.5785	2.5098	4.9457	1.5421	5.3219		5.5525	5.5528	2.1762	2.1762	6.4234	5.1017	5.1015	1.1019	1.1010	1.1010
H7	2.1085	3.2312	1.1067	4.6444	2.1762	5.5525		1.7633	5.2111	4.9035	2.5052	3.0966	2.5398	6.5706	5.4139	5.6966
H8	2.1085	3.2312	1.1067	4.6444	2.1762	5.5528	1.7633		4.9035	5.2108	2.5052	2.5398	3.0966	6.5708	5.6968	5.4145
H9	3.2312	2.1085	4.6444	1.1067	5.5525	2.1762	5.2111	4.9035		1.7633	6.5706	5.4139	5.6966	2.5052	3.0966	2.5398
H10	3.2312	2.1085	4.6444	1.1067	5.5528	2.1762	4.9035	5.2108	1.7633		6.5708	5.6968	5.4145	2.5052	2.5398	3.0966
H11	3.4540	4.5967	2.1879	6.0007	1.1019	6.4234	2.5052	2.5052	6.5706	6.5708		1.7863	1.7863	7.5248	6.1869	6.1866
H12	2.7888	3.6712	2.1900	4.9134	1.1010	5.1017	3.0966	2.5398	5.4139	5.6968	1.7863		1.7797	6.1869	4.9912	4.6626
H13	2.7888	3.6712	2.1900	4.9135	1.1010	5.1015	2.5398	3.0966	5.6966	5.4145	1.7863	1.7797		6.1866	4.6626	4.9903
H14	4.5967	3.4540	6.0007	2.1879	6.4234	1.1019	6.5706	6.5708	2.5052	2.5052	7.5248	6.1869	6.1866		1.7863	1.7863
H15	3.6712	2.7888	4.9134	2.1900	5.1017	1.1010	5.4139	5.6968	3.0966	2.5398	6.1869	4.9912	4.6626	1.7863		1.7797
H16	3.6712	2.7888	4.9135	2.1900	5.1015	1.1010	5.6966	5.4145	2.5398	3.0966	6.1866	4.6626	4.9903	1.7863	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.130	C1	C3	C5	113.219
C1	C3	H7	109.465	C1	C3	H8	109.462
C2	C1	C3	179.130	C2	C4	C6	113.219
C2	C4	H9	109.465	C2	C4	H10	109.462
C3	C5	H11	110.579	C3	C5	H12	110.803
C3	C5	H13	110.803	C4	C6	H14	110.579
C4	C6	H15	110.803	C4	C6	H16	110.803
C5	C3	H7	109.392	C5	C3	H8	109.392
C6	C4	H9	109.392	C6	C4	H10	109.392
H7	C3	H8	105.629	H9	C4	H10	105.629
H11	C5	H12	108.358	H11	C5	H13	108.357
H12	C5	H13	107.842	H14	C6	H15	108.358
H14	C6	H16	108.357	H15	C6	H15	0.000

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

using model chemistry: PBEPBEultrafine/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

Number	Element	Mulliken
1	C	0.035
2	C	0.035
3	C	-0.347
4	C	-0.347
5	C	-0.359
6	C	-0.359
7	H	0.143
8	H	0.143
9	H	0.143
10	H	0.143
11	H	0.119
12	H	0.133
13	H	0.133
14	H	0.119
15	H	0.133
16	H	0.133

<r²>	275.328
(<r²>)^1/2	16.593

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

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

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