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	-157.860396
Energy at 298.15K	-157.871181
HF Energy	-157.309845
Nuclear repulsion energy	130.420338

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	126	116	0.00
A_u	240	221	0.00
B_u	266	245	0.02
B_g	278	256	0.00
A_g	439	405	0.00
A_u	760	701	2.28
B_g	835	770	0.00
A_g	882	813	0.00
A_u	988	910	0.79
B_u	1011	932	3.55
B_u	1075	991	0.05
A_g	1126	1038	0.00
A_g	1215	1120	0.00
B_g	1252	1154	0.00
A_u	1332	1228	0.15
B_u	1363	1257	5.38
B_g	1374	1266	0.00
A_g	1450	1337	0.00
B_u	1465	1350	2.45
A_g	1476	1360	0.00
A_g	1529	1409	0.00
B_u	1531	1411	1.52
B_g	1538	1417	0.00
A_u	1539	1419	12.00
A_g	1546	1425	0.00
B_u	1550	1429	5.44
A_g	3121	2877	0.00
B_u	3126	2882	80.38
B_u	3130	2885	48.41
A_g	3135	2890	0.00
B_g	3154	2907	0.00
A_u	3174	2926	26.25
B_g	3211	2960	0.00
A_u	3214	2963	111.95
A_g	3216	2964	0.00
B_u	3217	2965	77.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.638	0.000
C2	0.421	-0.638	0.000
C3	0.421	1.911	0.000
C4	-0.421	-1.911	0.000
H5	-1.082	0.633	0.880
H6	-1.082	0.633	-0.880
H7	1.082	-0.633	0.880
H8	1.082	-0.633	-0.880
H9	-0.209	2.810	0.000
H10	1.069	1.955	0.887
H11	1.069	1.955	-0.887
H12	0.209	-2.810	0.000
H13	-1.069	-1.955	0.887
H14	-1.069	-1.955	-0.887

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5284	1.5274	2.5487	1.1009	1.1009	2.1569	2.1569	2.1829	2.1777	2.1777	3.5046	2.8152	2.8152
C2	1.5284		2.5487	1.5274	2.1569	2.1569	1.1009	1.1009	3.5046	2.8152	2.8152	2.1829	2.1777	2.1777
C3	1.5274	2.5487		3.9143	2.1609	2.1609	2.7727	2.7727	1.0975	1.0987	1.0987	4.7260	4.2372	4.2372
C4	2.5487	1.5274	3.9143		2.7727	2.7727	2.1609	2.1609	4.7260	4.2372	4.2372	1.0975	1.0987	1.0987
H5	1.1009	2.1569	2.1609	2.7727		1.7609	2.5084	3.0647	2.5052	2.5246	3.0816	3.7814	2.5884	3.1341
H6	1.1009	2.1569	2.1609	2.7727	1.7609		3.0647	2.5084	2.5052	3.0816	2.5246	3.7814	3.1341	2.5884
H7	2.1569	1.1009	2.7727	2.1609	2.5084	3.0647		1.7609	3.7814	2.5884	3.1341	2.5052	2.5246	3.0816
H8	2.1569	1.1009	2.7727	2.1609	3.0647	2.5084	1.7609		3.7814	3.1341	2.5884	2.5052	3.0816	2.5246
H9	2.1829	3.5046	1.0975	4.7260	2.5052	2.5052	3.7814	3.7814		1.7745	1.7745	5.6354	4.9224	4.9224
H10	2.1777	2.8152	1.0987	4.2372	2.5246	3.0816	2.5884	3.1341	1.7745		1.7735	4.9224	4.4558	4.7958
H11	2.1777	2.8152	1.0987	4.2372	3.0816	2.5246	3.1341	2.5884	1.7745	1.7735		4.9224	4.7958	4.4558
H12	3.5046	2.1829	4.7260	1.0975	3.7814	3.7814	2.5052	2.5052	5.6354	4.9224	4.9224		1.7745	1.7745
H13	2.8152	2.1777	4.2372	1.0987	2.5884	3.1341	2.5246	3.0816	4.9224	4.4558	4.7958	1.7745		1.7735
H14	2.8152	2.1777	4.2372	1.0987	3.1341	2.5884	3.0816	2.5246	4.9224	4.7958	4.4558	1.7745	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.036	C1	C2	H7	109.151
C1	C2	H8	109.151	C1	C3	H9	111.475
C1	C3	H11	110.990	C1	C3	H12	30.913
C2	C1	C3	113.036	C2	C1	H5	109.151
C2	C1	H6	109.151	C2	C4	H10	17.257
C2	C4	H13	110.990	C2	C4	H14	110.990
C3	C1	H5	109.534	C3	C1	H6	109.534
C4	C2	H7	109.534	C4	C2	H8	109.534
H5	C1	H6	106.204	H7	C2	H8	106.204
H9	C3	H11	107.797	H9	C3	H12	142.388
H10	C4	H13	94.272	H10	C4	H14	114.350
H11	C3	H12	93.795	H13	C4	H14	107.623

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: CISD/cc-pVDZ

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: CISD/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)