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	-158.132315
Energy at 298.15K	-158.142983
HF Energy	-157.366021
Nuclear repulsion energy	131.286503

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	124	118	0.01
A_u	230	218	0.00
?_a	254	241	0.01
?_a	268	255	0.00
A_g	424	403	0.00
A_u	742	704	2.94
B_g	818	777	0.00
?_b	859	816	0.00
?_b	971	922	0.80
B_u	985	936	5.32
B_u	1046	993	0.04
A_g	1093	1038	0.00
B_g	1184	1124	0.00
B_g	1215	1153	0.00
B_g	1295	1230	0.23
B_u	1321	1254	1.75
B_g	1341	1273	0.00
A_g	1396	1326	0.00
B_u	1413	1342	5.80
B_g	1413	1342	0.00
A_g	1498	1423	0.00
B_u	1504	1428	1.20
B_g	1514	1438	0.00
?_b	1517	1440	14.92
?_b	1518	1442	0.00
B_u	1522	1445	9.83
A_g	3057	2903	0.00
B_u	3065	2910	34.05
A_g	3067	2912	0.00
?_a	3069	2914	72.74
?_a	3092	2936	0.00
A_u	3117	2960	21.02
?_b	3154	2996	73.41
?_a	3154	2996	0.57
?_a	3157	2998	52.34
?_b	3159	3000	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.632	0.000
C2	0.422	-0.632	0.000
C3	0.422	1.898	0.000
C4	-0.422	-1.898	0.000
H5	-1.076	0.625	0.874
H6	-1.076	0.625	-0.874
H7	1.076	-0.625	0.874
H8	1.076	-0.625	-0.874
H9	-0.196	2.794	0.000
H10	1.064	1.934	0.879
H11	1.064	1.934	-0.879
H12	0.196	-2.794	0.000
H13	-1.064	-1.934	0.879
H14	-1.064	-1.934	-0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5208	1.5212	2.5304	1.0919	1.0919	2.1425	2.1425	2.1732	2.1619	2.1619	3.4815	2.7873	2.7873
C2	1.5208		2.5304	1.5212	2.1425	2.1425	1.0919	1.0919	3.4815	2.7873	2.7873	2.1732	2.1619	2.1619
C3	1.5212	2.5304		3.8887	2.1517	2.1517	2.7491	2.7491	1.0882	1.0891	1.0891	4.6972	4.2025	4.2025
C4	2.5304	1.5212	3.8887		2.7491	2.7491	2.1517	2.1517	4.6972	4.2025	4.2025	1.0882	1.0891	1.0891
H5	1.0919	2.1425	2.1517	2.7491		1.7488	2.4888	3.0418	2.4987	2.5082	3.0605	3.7510	2.5585	3.1019
H6	1.0919	2.1425	2.1517	2.7491	1.7488		3.0418	2.4888	2.4987	3.0605	2.5082	3.7510	3.1019	2.5585
H7	2.1425	1.0919	2.7491	2.1517	2.4888	3.0418		1.7488	3.7510	2.5585	3.1019	2.4987	2.5082	3.0605
H8	2.1425	1.0919	2.7491	2.1517	3.0418	2.4888	1.7488		3.7510	3.1019	2.5585	2.4987	3.0605	2.5082
H9	2.1732	3.4815	1.0882	4.6972	2.4987	2.4987	3.7510	3.7510		1.7605	1.7605	5.6013	4.8862	4.8862
H10	2.1619	2.7873	1.0891	4.2025	2.5082	3.0605	2.5585	3.1019	1.7605		1.7587	4.8862	4.4136	4.7511
H11	2.1619	2.7873	1.0891	4.2025	3.0605	2.5082	3.1019	2.5585	1.7605	1.7587		4.8862	4.7511	4.4136
H12	3.4815	2.1732	4.6972	1.0882	3.7510	3.7510	2.4987	2.4987	5.6013	4.8862	4.8862		1.7605	1.7605
H13	2.7873	2.1619	4.2025	1.0891	2.5585	3.1019	2.5082	3.0605	4.8862	4.4136	4.7511	1.7605		1.7587
H14	2.7873	2.1619	4.2025	1.0891	3.1019	2.5585	3.0605	2.5082	4.8862	4.7511	4.4136	1.7605	1.7587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.573	C1	C2	H7	109.072
C1	C2	H8	109.072	C1	C3	H9	111.703
C1	C3	H11	110.739	C1	C3	H12	30.944
C2	C1	C3	112.573	C2	C1	H5	109.072
C2	C1	H6	109.072	C2	C4	H10	17.323
C2	C4	H13	110.739	C2	C4	H14	110.739
C3	C1	H5	109.761	C3	C1	H6	109.761
C4	C2	H7	109.761	C4	C2	H8	109.761
H5	C1	H6	106.409	H7	C2	H8	106.409
H9	C3	H11	107.911	H9	C3	H12	142.648
H10	C4	H13	93.964	H10	C4	H14	114.017
H11	C3	H12	93.499	H13	C4	H14	107.682

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: MP2/aug-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

All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: MP2/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)