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	-234.529882
Energy at 298.15K
HF Energy	-234.529882
Nuclear repulsion energy	206.959794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3020	0.00
2	A	3145	3014	10.35
3	A	3073	2945	0.00
4	A	3062	2934	29.67
5	A	3038	2911	29.65
6	A	2370	2271	0.03
7	A	1514	1451	1.28
8	A	1502	1440	0.00
9	A	1484	1422	3.70
10	A	1414	1356	3.04
11	A	1352	1296	0.09
12	A	1285	1232	0.00
13	A	1094	1048	0.98
14	A	1093	1048	0.00
15	A	1003	961	0.03
16	A	785	752	0.00
17	A	702	673	0.09
18	A	425	407	5.86
19	A	390	374	0.00
20	A	228	218	0.00
21	A	89	86	1.44
22	A	17i	16i	0.00
23	B	3152	3021	51.40
24	B	3144	3013	53.38
25	B	3072	2945	22.97
26	B	3061	2933	30.59
27	B	3038	2911	32.43
28	B	1514	1451	2.49
29	B	1503	1440	12.00
30	B	1482	1420	1.56
31	B	1414	1355	0.11
32	B	1359	1302	42.83
33	B	1289	1235	0.30
34	B	1173	1124	0.48
35	B	1112	1066	0.67
36	B	1081	1036	6.77
37	B	935	896	1.09
38	B	787	755	5.49
39	B	552	529	0.96
40	B	289	277	3.84
41	B	212	204	0.21
42	B	158	151	3.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.606	-0.566
C2	-0.000	-0.606	-0.566
C3	0.000	2.067	-0.549
C4	-0.000	-2.067	-0.549
C5	-0.001	2.655	0.868
C6	0.001	-2.655	0.868
H7	0.877	2.436	-1.098
H8	-0.876	2.436	-1.100
H9	-0.877	-2.436	-1.098
H10	0.876	-2.436	-1.100
H11	-0.002	3.748	0.830
H12	-0.886	2.330	1.423
H13	0.882	2.330	1.425
H14	0.002	-3.748	0.830
H15	0.886	-2.330	1.423
H16	-0.882	-2.330	1.425

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2114	1.4613	2.6726	2.5010	3.5618	2.0977	2.0976	3.2097	3.2095	3.4389	2.7773	2.7777	4.5725	3.6548	3.6553
C2	1.2114		2.6726	1.4613	3.5618	2.5010	3.2097	3.2095	2.0977	2.0976	4.5725	3.6548	3.6553	3.4389	2.7773	2.7777
C3	1.4613	2.6726		4.1337	1.5344	4.9296	1.0982	1.0982	4.6198	4.6197	2.1750	2.1780	2.1781	5.9766	4.8994	4.8999
C4	2.6726	1.4613	4.1337		4.9296	1.5344	4.6198	4.6197	1.0982	1.0982	5.9766	4.8994	4.8999	2.1750	2.1780	2.1781
C5	2.5010	3.5618	1.5344	4.9296		5.3091	2.1646	2.1646	5.5266	5.5274	1.0945	1.0935	1.0935	6.4031	5.0930	5.0925
C6	3.5618	2.5010	4.9296	1.5344	5.3091		5.5266	5.5274	2.1646	2.1646	6.4031	5.0930	5.0925	1.0945	1.0935	1.0935
H7	2.0977	3.2097	1.0982	4.6198	2.1646	5.5266		1.7524	5.1773	4.8712	2.4928	3.0781	2.5251	6.5366	5.3912	5.6721
H8	2.0976	3.2095	1.0982	4.6197	2.1646	5.5274	1.7524		4.8712	5.1762	2.4926	2.5252	3.0782	6.5373	5.6724	5.3932
H9	3.2097	2.0977	4.6198	1.0982	5.5266	2.1646	5.1773	4.8712		1.7524	6.5366	5.3912	5.6721	2.4928	3.0781	2.5251
H10	3.2095	2.0976	4.6197	1.0982	5.5274	2.1646	4.8712	5.1762	1.7524		6.5373	5.6724	5.3932	2.4926	2.5252	3.0782
H11	3.4389	4.5725	2.1750	5.9766	1.0945	6.4031	2.4928	2.4926	6.5366	6.5373		1.7737	1.7737	7.4968	6.1711	6.1707
H12	2.7773	3.6548	2.1780	4.8994	1.0935	5.0930	3.0781	2.5252	5.3912	5.6724	1.7737		1.7682	6.1711	4.9850	4.6599
H13	2.7777	3.6553	2.1781	4.8999	1.0935	5.0925	2.5251	3.0782	5.6721	5.3932	1.7737	1.7682		6.1707	4.6599	4.9833
H14	4.5725	3.4389	5.9766	2.1750	6.4031	1.0945	6.5366	6.5373	2.4928	2.4926	7.4968	6.1711	6.1707		1.7737	1.7737
H15	3.6548	2.7773	4.8994	2.1780	5.0930	1.0935	5.3912	5.6724	3.0781	2.5252	6.1711	4.9850	4.6599	1.7737		1.7682
H16	3.6553	2.7777	4.8999	2.1781	5.0925	1.0935	5.6721	5.3932	2.5251	3.0782	6.1707	4.6599	4.9833	1.7737	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.338	C1	C3	C5	113.183
C1	C3	H7	109.271	C1	C3	H8	109.260
C2	C1	C3	179.338	C2	C4	C6	113.183
C2	C4	H9	109.271	C2	C4	H10	109.260
C3	C5	H11	110.539	C3	C5	H12	110.837
C3	C5	H13	110.841	C4	C6	H14	110.539
C4	C6	H15	110.837	C4	C6	H16	110.841
C5	C3	H7	109.508	C5	C3	H8	109.507
C6	C4	H9	109.508	C6	C4	H10	109.507
H7	C3	H8	105.849	H9	C4	H10	105.849
H11	C5	H12	108.316	H11	C5	H13	108.314
H12	C5	H13	107.893	H14	C6	H15	108.316
H14	C6	H16	108.314	H15	C6	H15	0.000

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

using model chemistry: B3PW91/6-31G**

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	0.011
2	C	0.011
3	C	-0.348
4	C	-0.348
5	C	-0.382
6	C	-0.382
7	H	0.154
8	H	0.154
9	H	0.154
10	H	0.154
11	H	0.128
12	H	0.142
13	H	0.142
14	H	0.128
15	H	0.142
16	H	0.142

<r²>	273.251
(<r²>)^1/2	16.530

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

using model chemistry: B3PW91/6-31G**

States and conformations

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