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	-158.365219
Energy at 298.15K	-158.375874
HF Energy	-158.109921
Nuclear repulsion energy	130.895366

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	124	124	0.01
A_u	223	223	0.00
B_u	259	259	0.02
B_g	261	261	0.00
A_g	428	428	0.00
A_u	741	741	2.89
B_g	817	817	0.00
A_g	849	849	0.00
A_u	968	968	0.71
B_u	986	986	5.19
B_u	1029	1029	0.01
A_g	1078	1078	0.00
A_g	1179	1179	0.00
B_g	1219	1219	0.00
A_u	1299	1299	0.23
B_u	1333	1333	2.50
B_g	1343	1343	0.00
A_g	1403	1403	0.00
A_g	1423	1423	0.00
B_u	1425	1425	4.86
A_g	1502	1502	0.00
B_u	1507	1507	1.82
B_g	1515	1515	0.00
A_u	1516	1516	14.61
A_g	1520	1520	0.00
B_u	1527	1527	9.19
A_g	3026	3026	0.00
B_u	3034	3034	44.24
B_u	3044	3044	77.77
A_g	3044	3044	0.00
B_g	3050	3050	0.00
A_u	3073	3073	20.15
B_g	3110	3110	0.00
A_u	3113	3113	103.40
A_g	3115	3115	0.00
B_u	3116	3116	73.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.636	0.000
C2	0.421	-0.636	0.000
C3	0.421	1.908	0.000
C4	-0.421	-1.908	0.000
H5	-1.077	0.631	0.874
H6	-1.077	0.631	-0.874
H7	1.077	-0.631	0.874
H8	1.077	-0.631	-0.874
H9	-0.202	2.801	0.000
H10	1.064	1.951	0.880
H11	1.064	1.951	-0.880
H12	0.202	-2.801	0.000
H13	-1.064	-1.951	0.880
H14	-1.064	-1.951	-0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5259	1.5252	2.5439	1.0928	1.0928	2.1483	2.1483	2.1762	2.1694	2.1694	3.4934	2.8069	2.8069
C2	1.5259		2.5439	1.5252	2.1483	2.1483	1.0928	1.0928	3.4934	2.8069	2.8069	2.1762	2.1694	2.1694
C3	1.5252	2.5439		3.9072	2.1538	2.1538	2.7640	2.7640	1.0892	1.0902	1.0902	4.7141	4.2268	4.2268
C4	2.5439	1.5252	3.9072		2.7640	2.7640	2.1538	2.1538	4.7141	4.2268	4.2268	1.0892	1.0902	1.0902
H5	1.0928	2.1483	2.1538	2.7640		1.7477	2.4972	3.0481	2.4981	2.5151	3.0660	3.7657	2.5819	3.1210
H6	1.0928	2.1483	2.1538	2.7640	1.7477		3.0481	2.4972	2.4981	3.0660	2.5151	3.7657	3.1210	2.5819
H7	2.1483	1.0928	2.7640	2.1538	2.4972	3.0481		1.7477	3.7657	2.5819	3.1210	2.4981	2.5151	3.0660
H8	2.1483	1.0928	2.7640	2.1538	3.0481	2.4972	1.7477		3.7657	3.1210	2.5819	2.4981	3.0660	2.5151
H9	2.1762	3.4934	1.0892	4.7141	2.4981	2.4981	3.7657	3.7657		1.7601	1.7601	5.6170	4.9090	4.9090
H10	2.1694	2.8069	1.0902	4.2268	2.5151	3.0660	2.5819	3.1210	1.7601		1.7592	4.9090	4.4438	4.7793
H11	2.1694	2.8069	1.0902	4.2268	3.0660	2.5151	3.1210	2.5819	1.7601	1.7592		4.9090	4.7793	4.4438
H12	3.4934	2.1762	4.7141	1.0892	3.7657	3.7657	2.4981	2.4981	5.6170	4.9090	4.9090		1.7601	1.7601
H13	2.8069	2.1694	4.2268	1.0902	2.5819	3.1210	2.5151	3.0660	4.9090	4.4438	4.7793	1.7601		1.7592
H14	2.8069	2.1694	4.2268	1.0902	3.1210	2.5819	3.0660	2.5151	4.9090	4.7793	4.4438	1.7601	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.973	C1	C2	H7	109.122
C1	C2	H8	109.122	C1	C3	H9	111.608
C1	C3	H11	111.004	C1	C3	H12	30.853
C2	C1	C3	112.973	C2	C1	H5	109.122
C2	C1	H6	109.122	C2	C4	H10	17.251
C2	C4	H13	111.004	C2	C4	H14	111.004
C3	C1	H5	109.603	C3	C1	H6	109.603
C4	C2	H7	109.603	C4	C2	H8	109.603
H5	C1	H6	106.190	H7	C2	H8	106.190
H9	C3	H11	107.734	H9	C3	H12	142.460
H10	C4	H13	94.312	H10	C4	H14	114.268
H11	C3	H12	93.836	H13	C4	H14	107.580

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

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

All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)