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	-157.148310
Energy at 298.15K	-157.157025
HF Energy	-156.670449
Nuclear repulsion energy	122.264419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	3023	29.40
2	A	3229	2983	33.28
3	A	3223	2978	35.24
4	A	3221	2975	24.58
5	A	3172	2930	30.10
6	A	3149	2909	24.63
7	A	3141	2901	24.07
8	A	3097	2861	36.56
9	A	3074	2839	33.47
10	A	1595	1473	3.66
11	A	1588	1467	6.17
12	A	1582	1462	4.08
13	A	1573	1453	0.90
14	A	1570	1450	6.31
15	A	1517	1401	1.10
16	A	1506	1391	4.67
17	A	1491	1378	0.15
18	A	1391	1285	6.20
19	A	1346	1244	0.05
20	A	1248	1153	0.44
21	A	1193	1102	0.00
22	A	1143	1056	1.12
23	A	1089	1006	0.20
24	A	1041	962	1.75
25	A	1031	953	2.97
26	A	892	824	0.19
27	A	813	751	1.06
28	A	453	418	8.40
29	A	436	403	11.53
30	A	270	250	1.18
31	A	252	233	0.05
32	A	137	127	0.06
33	A	73	67	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.980	-0.047	-0.065
H2	2.074	-0.818	-0.833
H3	2.676	0.756	-0.307
H4	2.316	-0.497	0.878
C5	0.576	0.451	0.029
H6	0.412	1.463	0.383
C7	-0.571	-0.506	0.096
H8	-0.556	-1.041	1.056
H9	-0.440	-1.280	-0.667
C10	-1.928	0.167	-0.082
H11	-2.095	0.918	0.692
H12	-1.990	0.666	-1.049
H13	-2.740	-0.558	-0.023

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0921	1.0898	1.0972	1.4933	2.2224	2.5969	2.9460	2.7817	3.9146	4.2554	4.1519	4.7481
H2	1.0921		1.7657	1.7572	2.1442	3.0724	2.8198	3.2455	2.5605	4.1893	4.7656	4.3313	4.8881
H3	1.0898	1.7657		1.7612	2.1485	2.4699	3.5066	3.9414	3.7391	4.6474	4.8767	4.7253	5.5805
H4	1.0972	1.7572	1.7612		2.1563	2.7771	2.9912	2.9293	3.2550	4.4024	4.6360	4.8588	5.1365
C5	1.4933	2.1442	2.1485	2.1563		1.0836	1.4953	2.1364	2.1243	2.5228	2.7907	2.7911	3.4666
H6	2.2224	3.0724	2.4699	2.7771	1.0836		2.2189	2.7676	3.0573	2.7151	2.5838	2.9071	3.7662
C7	2.5969	2.8198	3.5066	2.9912	1.4953	2.2189		1.0993	1.0945	1.5259	2.1690	2.1676	2.1733
H8	2.9460	3.2455	3.9414	2.9293	2.1364	2.7676	1.0993		1.7436	2.1534	2.5168	3.0660	2.4833
H9	2.7817	2.5605	3.7391	3.2550	2.1243	3.0573	1.0945	1.7436		2.1570	3.0683	2.5170	2.4954
C10	3.9146	4.1893	4.6474	4.4024	2.5228	2.7151	1.5259	2.1534	2.1570		1.0908	1.0901	1.0901
H11	4.2554	4.7656	4.8767	4.6360	2.7907	2.5838	2.1690	2.5168	3.0683	1.0908		1.7623	1.7625
H12	4.1519	4.3313	4.7253	4.8588	2.7911	2.9071	2.1676	3.0660	2.5170	1.0901	1.7623		1.7648
H13	4.7481	4.8881	5.5805	5.1365	3.4666	3.7662	2.1733	2.4833	2.4954	1.0901	1.7625	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.317	C1	C5	C7	120.671
H2	C1	H3	108.044	H2	C1	H4	106.761
H2	C1	C5	111.117	H3	C1	H4	107.286
H3	C1	C5	111.613	H4	C1	C5	111.782
C5	C7	H8	109.916	C5	C7	H9	109.246
C5	C7	C10	113.238	H6	C5	C7	117.841
C7	C10	H11	110.878	C7	C10	H12	110.816
C7	C10	H13	111.265	H8	C7	H9	105.279
H8	C7	C10	109.149	H9	C7	C10	109.707
H11	C10	H12	107.817	H11	C10	H13	107.832
H12	C10	H13	108.093

All results from a given calculation for CH₃CHCH₂CH₃ (2-Butyl radical)

using model chemistry: CID/6-31G*

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 CH3CHCH2CH3 (2-Butyl radical)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for CH₃CHCH₂CH₃ (2-Butyl radical)