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	-158.537155
Energy at 298.15K	-158.547716
HF Energy	-158.537155
Nuclear repulsion energy	130.577759

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	123	123	0.02
A_u	213	213	0.00
B_u	245	245	0.01
B_g	252	252	0.00
A_g	413	413	0.00
A_u	727	727	3.01
B_g	802	802	0.00
A_g	837	837	0.00
A_u	956	956	0.72
B_u	973	973	4.88
B_u	1014	1014	0.02
A_g	1061	1061	0.00
A_g	1169	1169	0.00
B_g	1213	1213	0.00
A_u	1292	1292	0.28
B_u	1322	1322	4.34
B_g	1335	1335	0.00
A_g	1390	1390	0.00
A_g	1415	1415	0.00
B_u	1416	1416	2.97
A_g	1495	1495	0.00
B_u	1501	1501	1.27
B_g	1508	1508	0.00
A_u	1510	1510	12.33
A_g	1515	1515	0.00
B_u	1521	1521	6.47
A_g	2999	2999	0.00
B_u	3007	3007	46.16
B_u	3016	3016	90.75
A_g	3016	3016	0.00
B_g	3018	3018	0.00
A_u	3041	3041	19.71
B_g	3076	3076	0.00
A_u	3080	3080	126.00
A_g	3082	3082	0.00
B_u	3083	3083	88.64

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.638	0.000
C2	0.422	-0.638	0.000
C3	0.422	1.913	0.000
C4	-0.422	-1.913	0.000
H5	-1.079	0.634	0.876
H6	-1.079	0.634	-0.876
H7	1.079	-0.634	0.876
H8	1.079	-0.634	-0.876
H9	-0.205	2.807	0.000
H10	1.066	1.957	0.882
H11	1.066	1.957	-0.882
H12	0.205	-2.807	0.000
H13	-1.066	-1.957	0.882
H14	-1.066	-1.957	-0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5299	1.5286	2.5512	1.0951	1.0951	2.1535	2.1535	2.1795	2.1744	2.1744	3.5016	2.8152	2.8152
C2	1.5299		2.5512	1.5286	2.1535	2.1535	1.0951	1.0951	3.5016	2.8152	2.8152	2.1795	2.1744	2.1744
C3	1.5286	2.5512		3.9179	2.1577	2.1577	2.7723	2.7723	1.0919	1.0928	1.0928	4.7248	4.2383	4.2383
C4	2.5512	1.5286	3.9179		2.7723	2.7723	2.1577	2.1577	4.7248	4.2383	4.2383	1.0919	1.0928	1.0928
H5	1.0951	2.1535	2.1577	2.7723		1.7517	2.5029	3.0550	2.5005	2.5197	3.0723	3.7756	2.5905	3.1306
H6	1.0951	2.1535	2.1577	2.7723	1.7517		3.0550	2.5029	2.5005	3.0723	2.5197	3.7756	3.1306	2.5905
H7	2.1535	1.0951	2.7723	2.1577	2.5029	3.0550		1.7517	3.7756	2.5905	3.1306	2.5005	2.5197	3.0723
H8	2.1535	1.0951	2.7723	2.1577	3.0550	2.5029	1.7517		3.7756	3.1306	2.5905	2.5005	3.0723	2.5197
H9	2.1795	3.5016	1.0919	4.7248	2.5005	2.5005	3.7756	3.7756		1.7652	1.7652	5.6287	4.9202	4.9202
H10	2.1744	2.8152	1.0928	4.2383	2.5197	3.0723	2.5905	3.1306	1.7652		1.7640	4.9202	4.4558	4.7923
H11	2.1744	2.8152	1.0928	4.2383	3.0723	2.5197	3.1306	2.5905	1.7652	1.7640		4.9202	4.7923	4.4558
H12	3.5016	2.1795	4.7248	1.0919	3.7756	3.7756	2.5005	2.5005	5.6287	4.9202	4.9202		1.7652	1.7652
H13	2.8152	2.1744	4.2383	1.0928	2.5905	3.1306	2.5197	3.0723	4.9202	4.4558	4.7923	1.7652		1.7640
H14	2.8152	2.1744	4.2383	1.0928	3.1306	2.5905	3.0723	2.5197	4.9202	4.7923	4.4558	1.7652	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.047	C1	C2	H7	109.126
C1	C2	H8	109.126	C1	C3	H9	111.459
C1	C3	H11	110.998	C1	C3	H12	30.866
C2	C1	C3	113.047	C2	C1	H5	109.126
C2	C1	H6	109.126	C2	C4	H10	17.246
C2	C4	H13	110.998	C2	C4	H14	110.998
C3	C1	H5	109.544	C3	C1	H6	109.544
C4	C2	H7	109.544	C4	C2	H8	109.544
H5	C1	H6	106.224	H7	C2	H8	106.224
H9	C3	H11	107.797	H9	C3	H12	142.325
H10	C4	H13	94.312	H10	C4	H14	114.273
H11	C3	H12	93.832	H13	C4	H14	107.623

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: TPSSh/cc-pVQZ

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	-0.242
2	C	-0.242
3	C	-0.482
4	C	-0.482
5	H	0.136
6	H	0.136
7	H	0.136
8	H	0.136
9	H	0.162
10	H	0.144
11	H	0.144
12	H	0.162
13	H	0.144
14	H	0.144

	x	y	z
x	7.458	0.332	0.000
y	0.332	9.029	0.000
z	0.000	0.000	7.009

<r²>	119.093
(<r²>)^1/2	10.913

All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: TPSSh/cc-pVQZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)