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	-158.216102
Energy at 298.15K	-158.226615
HF Energy	-158.216102
Nuclear repulsion energy	133.522292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3040	3023	80.35
2	A₁	2961	2944	12.89
3	A₁	2940	2923	17.15
4	A₁	1433	1425	16.02
5	A₁	1357	1349	1.94
6	A₁	1156	1149	0.48
7	A₁	794	790	0.87
8	A₁	421	418	0.36
9	A₂	3042	3025	0.00
10	A₂	1399	1391	0.00
11	A₂	910	905	0.00
12	A₂	208	207	0.00
13	E	3046	3028	46.91
13	E	3046	3028	46.92
14	E	3033	3015	5.63
14	E	3033	3015	5.63
15	E	2955	2938	35.35
15	E	2955	2938	35.37
16	E	1430	1422	2.59
16	E	1430	1422	2.59
17	E	1405	1397	0.31
17	E	1405	1397	0.31
18	E	1331	1324	6.90
18	E	1331	1324	6.90
19	E	1295	1288	3.79
19	E	1295	1288	3.79
20	E	1154	1148	2.33
20	E	1154	1148	2.33
21	E	952	946	0.21
21	E	952	946	0.21
22	E	886	881	1.27
22	E	886	881	1.27
23	E	348	346	0.01
23	E	348	346	0.01
24	E	254	252	0.01
24	E	254	252	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.374
H2	0.000	0.000	1.488
C3	0.000	1.462	-0.096
C4	1.266	-0.731	-0.096
C5	-1.266	-0.731	-0.096
H6	0.000	1.521	-1.206
H7	1.317	-0.760	-1.206
H8	-1.317	-0.760	-1.206
H9	0.896	2.006	0.268
H10	-0.896	2.006	0.268
H11	1.289	-1.779	0.268
H12	2.185	-0.226	0.268
H13	-2.185	-0.226	0.268
H14	-1.289	-1.779	0.268

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1145	1.5356	1.5356	1.5356	2.1925	2.1925	2.1925	2.1995	2.1995	2.1995	2.1995	2.1995	2.1995
H2	1.1145		2.1556	2.1556	2.1556	3.0935	3.0935	3.0935	2.5132	2.5132	2.5132	2.5132	2.5132	2.5132
C3	1.5356	2.1556		2.5326	2.5326	1.1116	2.8119	2.8119	1.1096	1.1096	3.5071	2.7855	2.7855	3.5071
C4	1.5356	2.1556	2.5326		2.5326	2.8119	1.1116	2.8119	2.7855	3.5071	1.1096	1.1096	3.5071	2.7855
C5	1.5356	2.1556	2.5326	2.5326		2.8119	2.8119	1.1116	3.5071	2.7855	2.7855	3.5071	1.1096	1.1096
H6	2.1925	3.0935	1.1116	2.8119	2.8119		2.6341	2.6341	1.7916	1.7916	3.8370	3.1622	3.1622	3.8370
H7	2.1925	3.0935	2.8119	1.1116	2.8119	2.6341		2.6341	3.1622	3.8370	1.7916	1.7916	3.8370	3.1622
H8	2.1925	3.0935	2.8119	2.8119	1.1116	2.6341	2.6341		3.8370	3.1622	3.1622	3.8370	1.7916	1.7916
H9	2.1995	2.5132	1.1096	2.7855	3.5071	1.7916	3.1622	3.8370		1.7930	3.8052	2.5775	3.8052	4.3705
H10	2.1995	2.5132	1.1096	3.5071	2.7855	1.7916	3.8370	3.1622	1.7930		4.3705	3.8052	2.5775	3.8052
H11	2.1995	2.5132	3.5071	1.1096	2.7855	3.8370	1.7916	3.1622	3.8052	4.3705		1.7929	3.8052	2.5775
H12	2.1995	2.5132	2.7855	1.1096	3.5071	3.1622	1.7916	3.8370	2.5775	3.8052	1.7929		4.3705	3.8052
H13	2.1995	2.5132	2.7855	3.5071	1.1096	3.1622	3.8370	1.7916	3.8052	2.5775	3.8052	4.3705		1.7929
H14	2.1995	2.5132	3.5071	2.7855	1.1096	3.8370	3.1622	1.7916	4.3705	3.8052	2.5775	3.8052	1.7929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.819	C1	C3	H9	111.489
C1	C3	H10	111.489	C1	C4	H7	110.819
C1	C4	H11	111.489	C1	C4	H12	111.489
C1	C5	H8	110.819	C1	C5	H13	111.489
C1	C5	H14	111.489	H2	C1	C3	107.796
H2	C1	C4	107.796	H2	C1	C5	107.796
C3	C1	C4	111.093	C3	C1	C5	111.093
C4	C1	C5	111.093	H6	C3	H9	107.532
H6	C3	H10	107.532	H7	C4	H11	107.532
H7	C4	H12	107.532	H8	C5	H13	107.532
H8	C5	H14	107.532	H9	C3	H10	107.788
H11	C4	H12	107.788	H13	C5	H14	107.788

All results from a given calculation for CH₃CH(CH₃)CH₃ (Isobutane)

using model chemistry: PBEPBE/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

Number	Element	Mulliken
1	C	-0.174
2	H	0.008
3	C	-0.016
4	C	-0.016
5	C	-0.016
6	H	0.025
7	H	0.025
8	H	0.025
9	H	0.023
10	H	0.023
11	H	0.023
12	H	0.023
13	H	0.023
14	H	0.023

<r²>	100.244
(<r²>)^1/2	10.012

All results from a given calculation for CH3CH(CH3)CH3 (Isobutane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH(CH₃)CH₃ (Isobutane)