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	-158.472653
Energy at 298.15K	-158.483262
HF Energy	-158.472653
Nuclear repulsion energy	130.254598

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	121	117	0.01
A_u	224	216	0.00
B_u	256	247	0.07
B_g	262	253	0.00
A_g	422	407	0.00
A_u	736	710	3.34
B_g	809	781	0.00
A_g	841	812	0.00
A_u	960	926	0.97
B_u	980	945	4.66
B_u	1018	982	0.08
A_g	1067	1030	0.00
A_g	1170	1129	0.00
B_g	1213	1170	0.00
A_u	1290	1245	0.09
B_u	1324	1278	7.05
B_g	1332	1285	0.00
A_g	1395	1346	0.00
A_g	1411	1362	0.00
B_u	1413	1363	1.77
A_g	1485	1433	0.00
B_u	1491	1438	1.31
B_g	1499	1447	0.00
A_u	1501	1448	9.80
A_g	1506	1453	0.00
B_u	1513	1460	3.63
A_g	3008	2903	0.00
B_u	3016	2910	44.32
B_u	3028	2922	74.92
A_g	3028	2922	0.00
B_g	3030	2924	0.00
A_u	3053	2946	23.85
B_g	3092	2984	0.00
A_u	3096	2988	107.39
A_g	3099	2990	0.00
B_u	3100	2991	75.54

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.640	0.000
C2	0.422	-0.640	0.000
C3	0.422	1.918	0.000
C4	-0.422	-1.918	0.000
H5	-1.083	0.636	0.877
H6	-1.083	0.636	-0.877
H7	1.083	-0.636	0.877
H8	1.083	-0.636	-0.877
H9	-0.208	2.814	0.000
H10	1.068	1.965	0.884
H11	1.068	1.965	-0.884
H12	0.208	-2.814	0.000
H13	-1.068	-1.965	0.884
H14	-1.068	-1.965	-0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5327	1.5312	2.5582	1.0982	1.0982	2.1589	2.1589	2.1845	2.1809	2.1809	3.5108	2.8261	2.8261
C2	1.5327		2.5582	1.5312	2.1589	2.1589	1.0982	1.0982	3.5108	2.8261	2.8261	2.1845	2.1809	2.1809
C3	1.5312	2.5582		3.9280	2.1622	2.1622	2.7806	2.7806	1.0946	1.0958	1.0958	4.7371	4.2524	4.2524
C4	2.5582	1.5312	3.9280		2.7806	2.7806	2.1622	2.1622	4.7371	4.2524	4.2524	1.0946	1.0958	1.0958
H5	1.0982	2.1589	2.1622	2.7806		1.7537	2.5118	3.0634	2.5054	2.5283	3.0808	3.7867	2.6018	3.1414
H6	1.0982	2.1589	2.1622	2.7806	1.7537		3.0634	2.5118	2.5054	3.0808	2.5283	3.7867	3.1414	2.6018
H7	2.1589	1.0982	2.7806	2.1622	2.5118	3.0634		1.7537	3.7867	2.6018	3.1414	2.5054	2.5283	3.0808
H8	2.1589	1.0982	2.7806	2.1622	3.0634	2.5118	1.7537		3.7867	3.1414	2.6018	2.5054	3.0808	2.5283
H9	2.1845	3.5108	1.0946	4.7371	2.5054	2.5054	3.7867	3.7867		1.7686	1.7686	5.6433	4.9360	4.9360
H10	2.1809	2.8261	1.0958	4.2524	2.5283	3.0808	2.6018	3.1414	1.7686		1.7671	4.9360	4.4738	4.8102
H11	2.1809	2.8261	1.0958	4.2524	3.0808	2.5283	3.1414	2.6018	1.7686	1.7671		4.9360	4.8102	4.4738
H12	3.5108	2.1845	4.7371	1.0946	3.7867	3.7867	2.5054	2.5054	5.6433	4.9360	4.9360		1.7686	1.7686
H13	2.8261	2.1809	4.2524	1.0958	2.6018	3.1414	2.5283	3.0808	4.9360	4.4738	4.8102	1.7686		1.7671
H14	2.8261	2.1809	4.2524	1.0958	3.1414	2.6018	3.0808	2.5283	4.9360	4.8102	4.4738	1.7686	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.220	C1	C2	H7	109.171
C1	C2	H8	109.171	C1	C3	H9	111.511
C1	C3	H11	111.149	C1	C3	H12	30.819
C2	C1	C3	113.220	C2	C1	H5	109.171
C2	C1	H6	109.171	C2	C4	H10	17.202
C2	C4	H13	111.149	C2	C4	H14	111.149
C3	C1	H5	109.530	C3	C1	H6	109.530
C4	C2	H7	109.530	C4	C2	H8	109.530
H5	C1	H6	105.961	H7	C2	H8	105.961
H9	C3	H11	107.685	H9	C3	H12	142.330
H10	C4	H13	94.501	H10	C4	H14	114.428
H11	C3	H12	93.997	H13	C4	H14	107.472

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	-0.141
2	C	-0.141
3	C	-0.377
4	C	-0.377
5	H	0.092
6	H	0.092
7	H	0.092
8	H	0.092
9	H	0.110
10	H	0.112
11	H	0.112
12	H	0.110
13	H	0.112
14	H	0.112

	x	y	z
x	6.417	0.203	0.000
y	0.203	7.714	0.000
z	0.000	0.000	6.191

<r²>	119.393
(<r²>)^1/2	10.927

All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)