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	-156.688285
Energy at 298.15K	-156.697134
Nuclear repulsion energy	121.938442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3282	2989	44.73
2	A	3231	2942	50.78
3	A	3230	2941	30.89
4	A	3226	2938	63.52
5	A	3185	2901	42.46
6	A	3163	2880	19.85
7	A	3160	2877	39.62
8	A	3111	2833	60.10
9	A	3093	2817	41.37
10	A	1598	1455	3.61
11	A	1591	1449	6.18
12	A	1582	1441	4.41
13	A	1576	1435	1.97
14	A	1573	1432	4.49
15	A	1534	1397	0.28
16	A	1517	1382	3.46
17	A	1501	1367	0.15
18	A	1407	1282	7.72
19	A	1371	1248	0.17
20	A	1261	1148	0.28
21	A	1192	1085	0.06
22	A	1156	1053	1.68
23	A	1092	995	0.22
24	A	1052	958	1.39
25	A	1037	944	1.31
26	A	895	815	0.25
27	A	822	749	0.52
28	A	473	431	14.71
29	A	445	406	4.15
30	A	274	249	0.94
31	A	260	237	0.09
32	A	151	138	0.07
33	A	78	71	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.989	-0.051	-0.057
H2	2.090	-0.840	-0.806
H3	2.689	0.746	-0.308
H4	2.308	-0.477	0.903
C5	0.579	0.458	0.009
H6	0.422	1.465	0.378
C7	-0.573	-0.503	0.089
H8	-0.545	-1.031	1.053
H9	-0.450	-1.277	-0.674
C10	-1.938	0.164	-0.074
H11	-2.102	0.916	0.701
H12	-2.017	0.660	-1.043
H13	-2.743	-0.568	-0.004

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0923	1.0902	1.0976	1.5003	2.2236	2.6058	2.9345	2.7984	3.9332	4.2715	4.1865	4.7606
H2	1.0923		1.7669	1.7606	2.1516	3.0818	2.8295	3.2300	2.5804	4.2154	4.7879	4.3786	4.9065
H3	1.0902	1.7669		1.7630	2.1529	2.4754	3.5156	3.9327	3.7522	4.6696	4.8991	4.7639	5.5972
H4	1.0976	1.7606	1.7630		2.1592	2.7577	2.9938	2.9098	3.2758	4.4042	4.6291	4.8770	5.1326
C5	1.5003	2.1516	2.1529	2.1592		1.0847	1.5024	2.1373	2.1293	2.5359	2.8067	2.8085	3.4772
H6	2.2236	3.0818	2.4754	2.7577	1.0847		2.2245	2.7603	3.0640	2.7329	2.6034	2.9356	3.7817
C7	2.6058	2.8295	3.5156	2.9938	1.5024	2.2245		1.0988	1.0939	1.5284	2.1735	2.1726	2.1730
H8	2.9345	3.2300	3.9327	2.9098	2.1373	2.7603	1.0988		1.7467	2.1540	2.5173	3.0689	2.4824
H9	2.7984	2.5804	3.7522	3.2758	2.1293	3.0640	1.0939	1.7467		2.1570	3.0704	2.5190	2.4920
C10	3.9332	4.2154	4.6696	4.4042	2.5359	2.7329	1.5284	2.1540	2.1570		1.0917	1.0911	1.0908
H11	4.2715	4.7879	4.8991	4.6291	2.8067	2.6034	2.1735	2.5173	3.0704	1.0917		1.7643	1.7635
H12	4.1865	4.3786	4.7639	4.8770	2.8085	2.9356	2.1726	3.0689	2.5190	1.0911	1.7643		1.7655
H13	4.7606	4.9065	5.5972	5.1326	3.4772	3.7817	2.1730	2.4824	2.4920	1.0908	1.7635	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.780	C1	C5	C7	120.411
H2	C1	H3	108.106	H2	C1	H4	107.015
H2	C1	C5	111.200	H3	C1	H4	107.379
H3	C1	C5	111.437	H4	C1	C5	111.491
C5	C7	H8	109.529	C5	C7	H9	109.183
C5	C7	C10	113.583	H6	C5	C7	117.689
C7	C10	H11	111.013	C7	C10	H12	110.972
C7	C10	H13	111.021	H8	C7	H9	105.614
H8	C7	C10	109.054	H9	C7	C10	109.571
H11	C10	H12	107.860	H11	C10	H13	107.810
H12	C10	H13	108.024

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

using model chemistry: HF/aug-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	0.332
2	H	-0.065
3	H	-0.060
4	H	-0.004
5	C	0.133
6	H	-0.440
7	C	0.008
8	H	-0.080
9	H	-0.068
10	C	0.458
11	H	-0.075
12	H	-0.051
13	H	-0.086

	x	y	z	Total
	0.049	-0.159	0.234	0.287
CHELPG
AIM
ESP

	x	y	z
x	8.415	-0.075	0.009
y	-0.075	6.999	-0.034
z	0.009	-0.034	6.453

<r²>	117.209
(<r²>)^1/2	10.826

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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