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	-158.058235
Energy at 298.15K	-158.068915
HF Energy	-157.351622
Nuclear repulsion energy	131.105354

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	124	117	0.01
A_u	232	218	0.00
B_u	258	244	0.01
B_g	269	254	0.00
A_g	429	405	0.00
A_u	739	697	2.78
B_g	814	768	0.00
A_g	859	810	0.00
A_u	965	910	0.72
B_u	984	928	5.36
B_u	1045	985	0.05
A_g	1095	1033	0.00
A_g	1182	1116	0.00
B_g	1215	1146	0.00
A_u	1296	1223	0.22
B_u	1324	1249	1.86
B_g	1341	1265	0.00
A_g	1398	1319	0.00
A_g	1417	1337	0.00
B_u	1419	1339	5.62
A_g	1500	1415	0.00
B_u	1508	1423	1.16
B_g	1518	1432	0.00
A_u	1520	1434	15.22
A_g	1523	1437	0.00
B_u	1527	1441	10.24
A_g	3051	2878	0.00
B_u	3060	2886	31.60
B_u	3065	2892	74.92
A_g	3066	2892	0.00
B_g	3091	2916	0.00
A_u	3113	2937	19.78
B_g	3151	2972	0.00
A_u	3153	2975	76.40
A_g	3157	2978	0.00
B_u	3157	2979	56.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.633	0.000
C2	0.423	-0.633	0.000
C3	0.423	1.900	0.000
C4	-0.423	-1.900	0.000
H5	-1.078	0.626	0.875
H6	-1.078	0.626	-0.875
H7	1.078	-0.626	0.875
H8	1.078	-0.626	-0.875
H9	-0.195	2.797	0.000
H10	1.066	1.937	0.880
H11	1.066	1.937	-0.880
H12	0.195	-2.797	0.000
H13	-1.066	-1.937	0.880
H14	-1.066	-1.937	-0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5234	1.5233	2.5335	1.0935	1.0935	2.1463	2.1463	2.1760	2.1655	2.1655	3.4859	2.7915	2.7915
C2	1.5234		2.5335	1.5233	2.1463	2.1463	1.0935	1.0935	3.4859	2.7915	2.7915	2.1760	2.1655	2.1655
C3	1.5233	2.5335		3.8932	2.1549	2.1549	2.7526	2.7526	1.0893	1.0904	1.0904	4.7030	4.2084	4.2084
C4	2.5335	1.5233	3.8932		2.7526	2.7526	2.1549	2.1549	4.7030	4.2084	4.2084	1.0893	1.0904	1.0904
H5	1.0935	2.1463	2.1549	2.7526		1.7509	2.4936	3.0469	2.5024	2.5127	3.0653	3.7558	2.5626	3.1064
H6	1.0935	2.1463	2.1549	2.7526	1.7509		3.0469	2.4936	2.5024	3.0653	2.5127	3.7558	3.1064	2.5626
H7	2.1463	1.0935	2.7526	2.1549	2.4936	3.0469		1.7509	3.7558	2.5626	3.1064	2.5024	2.5127	3.0653
H8	2.1463	1.0935	2.7526	2.1549	3.0469	2.4936	1.7509		3.7558	3.1064	2.5626	2.5024	3.0653	2.5127
H9	2.1760	3.4859	1.0893	4.7030	2.5024	2.5024	3.7558	3.7558		1.7618	1.7618	5.6083	4.8933	4.8933
H10	2.1655	2.7915	1.0904	4.2084	2.5127	3.0653	2.5626	3.1064	1.7618		1.7605	4.8933	4.4208	4.7584
H11	2.1655	2.7915	1.0904	4.2084	3.0653	2.5127	3.1064	2.5626	1.7618	1.7605		4.8933	4.7584	4.4208
H12	3.4859	2.1760	4.7030	1.0893	3.7558	3.7558	2.5024	2.5024	5.6083	4.8933	4.8933		1.7618	1.7618
H13	2.7915	2.1655	4.2084	1.0904	2.5626	3.1064	2.5127	3.0653	4.8933	4.4208	4.7584	1.7618		1.7605
H14	2.7915	2.1655	4.2084	1.0904	3.1064	2.5626	3.0653	2.5127	4.8933	4.7584	4.4208	1.7618	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.515	C1	C2	H7	109.098
C1	C2	H8	109.098	C1	C3	H9	111.716
C1	C3	H11	110.803	C1	C3	H12	30.959
C2	C1	C3	112.515	C2	C1	H5	109.098
C2	C1	H6	109.098	C2	C4	H10	17.338
C2	C4	H13	110.803	C2	C4	H14	110.803
C3	C1	H5	109.781	C3	C1	H6	109.781
C4	C2	H7	109.781	C4	C2	H8	109.781
H5	C1	H6	106.377	H7	C2	H8	106.377
H9	C3	H11	107.849	H9	C3	H12	142.675
H10	C4	H13	94.021	H10	C4	H14	114.067
H11	C3	H12	93.559	H13	C4	H14	107.658

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: MP2/6-311+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: MP2/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)