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	-234.619859
Energy at 298.15K
HF Energy	-234.619859
Nuclear repulsion energy	206.598247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3010	0.00
2	A	3126	3003	11.97
3	A	3054	2934	0.00
4	A	3052	2932	30.26
5	A	3025	2906	31.80
6	A	2364	2271	0.01
7	A	1521	1461	1.05
8	A	1508	1449	0.00
9	A	1492	1434	2.51
10	A	1422	1366	1.38
11	A	1359	1306	0.02
12	A	1290	1239	0.00
13	A	1100	1057	0.00
14	A	1094	1051	1.03
15	A	991	952	0.05
16	A	788	758	0.00
17	A	697	670	0.13
18	A	425	408	5.50
19	A	392	377	0.00
20	A	229	220	0.00
21	A	90	86	1.29
22	A	14i	13i	0.00
23	B	3133	3010	59.64
24	B	3125	3003	59.87
25	B	3053	2933	27.81
26	B	3051	2931	31.83
27	B	3025	2906	35.52
28	B	1520	1461	1.40
29	B	1509	1450	9.79
30	B	1490	1432	2.60
31	B	1421	1365	0.06
32	B	1360	1307	51.13
33	B	1293	1242	0.16
34	B	1166	1121	0.01
35	B	1118	1074	0.59
36	B	1077	1035	5.02
37	B	926	890	0.34
38	B	791	760	4.06
39	B	554	532	0.86
40	B	289	278	3.56
41	B	214	206	0.17
42	B	158	152	3.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.605	-0.569
C2	-0.000	-0.605	-0.569
C3	0.000	2.070	-0.551
C4	-0.000	-2.070	-0.551
C5	-0.001	2.660	0.872
C6	0.001	-2.660	0.872
H7	0.877	2.441	-1.099
H8	-0.876	2.441	-1.100
H9	-0.877	-2.441	-1.099
H10	0.876	-2.441	-1.100
H11	-0.002	3.754	0.833
H12	-0.886	2.334	1.427
H13	0.883	2.335	1.428
H14	0.002	-3.754	0.833
H15	0.886	-2.334	1.427
H16	-0.883	-2.335	1.428

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2106	1.4649	2.6755	2.5089	3.5685	2.1022	2.1020	3.2139	3.2137	3.4463	2.7848	2.7852	4.5787	3.6616	3.6622
C2	1.2106		2.6755	1.4649	3.5685	2.5089	3.2139	3.2137	2.1022	2.1020	4.5787	3.6616	3.6622	3.4463	2.7848	2.7852
C3	1.4649	2.6755		4.1403	1.5399	4.9391	1.0982	1.0982	4.6280	4.6278	2.1795	2.1829	2.1830	5.9859	4.9087	4.9094
C4	2.6755	1.4649	4.1403		4.9391	1.5399	4.6280	4.6278	1.0982	1.0982	5.9859	4.9087	4.9094	2.1795	2.1829	2.1830
C5	2.5089	3.5685	1.5399	4.9391		5.3193	2.1682	2.1682	5.5376	5.5381	1.0946	1.0937	1.0937	6.4133	5.1025	5.1024
C6	3.5685	2.5089	4.9391	1.5399	5.3193		5.5376	5.5381	2.1682	2.1682	6.4133	5.1025	5.1024	1.0946	1.0937	1.0937
H7	2.1022	3.2139	1.0982	4.6280	2.1682	5.5376		1.7524	5.1872	4.8817	2.4955	3.0814	2.5290	6.5476	5.4021	5.6825
H8	2.1020	3.2137	1.0982	4.6278	2.1682	5.5381	1.7524		4.8817	5.1862	2.4953	2.5291	3.0814	6.5481	5.6824	5.4038
H9	3.2139	2.1022	4.6280	1.0982	5.5376	2.1682	5.1872	4.8817		1.7524	6.5476	5.4021	5.6825	2.4955	3.0814	2.5290
H10	3.2137	2.1020	4.6278	1.0982	5.5381	2.1682	4.8817	5.1862	1.7524		6.5481	5.6824	5.4038	2.4953	2.5291	3.0814
H11	3.4463	4.5787	2.1795	5.9859	1.0946	6.4133	2.4955	2.4953	6.5476	6.5481		1.7741	1.7741	7.5071	6.1808	6.1808
H12	2.7848	3.6616	2.1829	4.9087	1.0937	5.1025	3.0814	2.5291	5.4021	5.6824	1.7741		1.7685	6.1808	4.9936	4.6696
H13	2.7852	3.6622	2.1830	4.9094	1.0937	5.1024	2.5290	3.0814	5.6825	5.4038	1.7741	1.7685		6.1808	4.6696	4.9929
H14	4.5787	3.4463	5.9859	2.1795	6.4133	1.0946	6.5476	6.5481	2.4955	2.4953	7.5071	6.1808	6.1808		1.7741	1.7741
H15	3.6616	2.7848	4.9087	2.1829	5.1025	1.0937	5.4021	5.6824	3.0814	2.5291	6.1808	4.9936	4.6696	1.7741		1.7685
H16	3.6622	2.7852	4.9094	2.1830	5.1024	1.0937	5.6825	5.4038	2.5290	3.0814	6.1808	4.6696	4.9929	1.7741	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.312	C1	C3	C5	113.197
C1	C3	H7	109.368	C1	C3	H8	109.355
C2	C1	C3	179.312	C2	C4	C6	113.197
C2	C4	H9	109.368	C2	C4	H10	109.355
C3	C5	H11	110.503	C3	C5	H12	110.829
C3	C5	H13	110.834	C4	C6	H14	110.503
C4	C6	H15	110.829	C4	C6	H16	110.834
C5	C3	H7	109.406	C5	C3	H8	109.406
C6	C4	H9	109.406	C6	C4	H10	109.406
H7	C3	H8	105.847	H9	C4	H10	105.847
H11	C5	H12	108.338	H11	C5	H13	108.337
H12	C5	H13	107.901	H14	C6	H15	108.338
H14	C6	H16	108.337	H15	C6	H15	0.000

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

using model chemistry: B3LYP/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	0.019
2	C	0.019
3	C	-0.292
4	C	-0.292
5	C	-0.310
6	C	-0.310
7	H	0.125
8	H	0.125
9	H	0.125
10	H	0.125
11	H	0.102
12	H	0.116
13	H	0.116
14	H	0.102
15	H	0.116
16	H	0.116

<r²>	274.411
(<r²>)^1/2	16.565

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

using model chemistry: B3LYP/6-31G**

States and conformations

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