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	-233.180924
Energy at 298.15K	-233.190247
Nuclear repulsion energy	223.696476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3418	3399	49.51
2	A₁	3043	3026	58.62
3	A₁	2979	2962	23.70
4	A₁	2160	2148	2.24
5	A₁	1542	1534	7.69
6	A₁	1432	1424	0.76
7	A₁	1247	1240	29.81
8	A₁	855	850	0.77
9	A₁	662	658	0.86
10	A₁	373	371	0.45
11	A₂	3046	3029	0.00
12	A₂	1507	1498	0.00
13	A₂	978	972	0.00
14	A₂	225	224	0.00
15	E	3051	3034	37.84
15	E	3051	3034	37.85
16	E	3035	3019	5.58
16	E	3035	3019	5.58
17	E	2971	2955	19.25
17	E	2971	2955	19.25
18	E	1528	1520	6.52
18	E	1528	1520	6.52
19	E	1514	1506	0.86
19	E	1514	1506	0.86
20	E	1404	1396	5.42
20	E	1404	1396	5.42
21	E	1202	1196	8.71
21	E	1202	1196	8.71
22	E	1052	1046	0.13
22	E	1052	1046	0.13
23	E	907	902	0.41
23	E	907	902	0.41
24	E	676	672	43.29
24	E	676	672	43.29
25	E	552	549	7.28
25	E	552	549	7.29
26	E	348	346	0.75
26	E	348	346	0.75
27	E	267	266	0.00
27	E	267	266	0.00
28	E	179	178	0.70
28	E	179	178	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.184
C2	0.000	0.000	-0.300
C3	0.000	1.479	-0.816
C4	1.281	-0.739	-0.816
C5	-1.281	-0.739	-0.816
C6	0.000	0.000	2.401
H7	0.000	0.000	3.469
H8	0.000	1.485	-1.920
H9	1.286	-0.742	-1.920
H10	-1.286	-0.742	-1.920
H11	-0.896	2.009	-0.456
H12	0.896	2.009	-0.456
H13	2.188	-0.229	-0.456
H14	1.292	-1.780	-0.456
H15	-1.292	-1.780	-0.456
H16	-2.188	-0.229	-0.456

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4838	2.4874	2.4874	2.4874	1.2171	2.2850	3.4405	3.4405	3.4405	2.7435	2.7435	2.7435	2.7435	2.7435	2.7435
C2	1.4838		1.5663	1.5663	1.5663	2.7009	3.7688	2.1974	2.1974	2.1974	2.2052	2.2052	2.2052	2.2052	2.2052	2.2052
C3	2.4874	1.5663		2.5613	2.5613	3.5408	4.5331	1.1035	2.7938	2.7938	1.1017	1.1017	2.7985	3.5243	3.5243	2.7985
C4	2.4874	1.5663	2.5613		2.5613	3.5408	4.5331	2.7938	1.1035	2.7938	3.5243	2.7985	1.1017	1.1017	2.7985	3.5243
C5	2.4874	1.5663	2.5613	2.5613		3.5408	4.5331	2.7938	2.7938	1.1035	2.7985	3.5243	3.5243	2.7985	1.1017	1.1017
C6	1.2171	2.7009	3.5408	3.5408	3.5408		1.0679	4.5687	4.5687	4.5687	3.6054	3.6054	3.6054	3.6054	3.6054	3.6054
H7	2.2850	3.7688	4.5331	4.5331	4.5331	1.0679		5.5894	5.5894	5.5894	4.4990	4.4990	4.4990	4.4990	4.4990	4.4990
H8	3.4405	2.1974	1.1035	2.7938	2.7938	4.5687	5.5894		2.5721	2.5721	1.7946	1.7946	3.1411	3.8046	3.8046	3.1411
H9	3.4405	2.1974	2.7938	1.1035	2.7938	4.5687	5.5894	2.5721		2.5721	3.8046	3.1411	1.7946	1.7946	3.1411	3.8046
H10	3.4405	2.1974	2.7938	2.7938	1.1035	4.5687	5.5894	2.5721	2.5721		3.1411	3.8046	3.8046	3.1411	1.7946	1.7946
H11	2.7435	2.2052	1.1017	3.5243	2.7985	3.6054	4.4990	1.7946	3.8046	3.1411		1.7917	3.8100	4.3756	3.8100	2.5839
H12	2.7435	2.2052	1.1017	2.7985	3.5243	3.6054	4.4990	1.7946	3.1411	3.8046	1.7917		2.5839	3.8100	4.3756	3.8100
H13	2.7435	2.2052	2.7985	1.1017	3.5243	3.6054	4.4990	3.1411	1.7946	3.8046	3.8100	2.5839		1.7917	3.8100	4.3756
H14	2.7435	2.2052	3.5243	1.1017	2.7985	3.6054	4.4990	3.8046	1.7946	3.1411	4.3756	3.8100	1.7917		2.5839	3.8100
H15	2.7435	2.2052	3.5243	2.7985	1.1017	3.6054	4.4990	3.8046	3.1411	1.7946	3.8100	4.3756	3.8100	2.5839		1.7917
H16	2.7435	2.2052	2.7985	3.5243	1.1017	3.6054	4.4990	3.1411	3.8046	1.7946	2.5839	3.8100	4.3756	3.8100	1.7917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.245	C1	C2	C4	109.245
C1	C2	C5	109.245	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.569
C2	C3	H11	110.275	C2	C3	H12	110.275
C2	C4	H9	109.569	C2	C4	H13	110.275
C2	C4	H14	110.275	C2	C5	H10	109.569
C2	C5	H15	110.275	C2	C5	H16	110.275
C3	C2	C4	109.696	C3	C2	C5	109.696
C4	C2	C5	109.696	H8	C3	H11	108.939
H8	C3	H12	108.939	H9	C4	H13	108.939
H9	C4	H14	108.939	H10	C5	H15	108.939
H10	C5	H16	108.939	H11	C3	H12	108.812
H13	C4	H14	108.812	H15	C5	H16	108.812

All results from a given calculation for C₆H₁₀ (1-Butyne, 3,3-dimethyl-)

using model chemistry: BLYP/3-21G

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	0.257
2	C	-0.331
3	C	-0.462
4	C	-0.462
5	C	-0.462
6	C	-0.361
7	H	0.203
8	H	0.172
9	H	0.172
10	H	0.172
11	H	0.183
12	H	0.183
13	H	0.183
14	H	0.183
15	H	0.183
16	H	0.183

<r²>	178.399
(<r²>)^1/2	13.357

All results from a given calculation for C6H10 (1-Butyne, 3,3-dimethyl-)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₆H₁₀ (1-Butyne, 3,3-dimethyl-)