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	-157.750568
Energy at 298.15K	-157.758905
HF Energy	-157.750568
Nuclear repulsion energy	125.269417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2975	2936	44.08
2	A₁	2874	2837	99.24
3	A₁	1458	1439	18.09
4	A₁	1395	1376	2.13
5	A₁	1070	1056	0.39
6	A₁	749	739	1.20
7	A₁	260	257	2.94
8	A₂	3018	2979	0.00
9	A₂	1438	1419	0.00
10	A₂	951	939	0.00
11	A₂	121	120	0.00
12	E	3023	2984	55.00
12	E	3023	2984	54.98
13	E	2973	2934	27.57
13	E	2973	2934	27.57
14	E	2863	2825	48.26
14	E	2863	2825	48.26
15	E	1463	1443	3.10
15	E	1463	1443	3.10
16	E	1440	1421	2.34
16	E	1440	1421	2.34
17	E	1365	1347	2.46
17	E	1365	1347	2.46
18	E	1270	1253	5.86
18	E	1270	1253	5.86
19	E	989	976	1.76
19	E	989	976	1.75
20	E	916	904	0.68
20	E	916	904	0.68
21	E	378	374	0.16
21	E	378	374	0.16
22	E	123	121	0.02
22	E	123	121	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.145
C2	0.000	1.484	-0.014
C3	1.285	-0.742	-0.014
C4	-1.285	-0.742	-0.014
H5	0.000	1.785	-1.079
H6	1.546	-0.892	-1.079
H7	-1.546	-0.892	-1.079
H8	-0.889	1.941	0.437
H9	0.889	1.941	0.437
H10	2.126	-0.201	0.437
H11	1.237	-1.741	0.437
H12	-1.237	-1.741	0.437
H13	-2.126	-0.201	0.437

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4924	1.4924	1.4924	2.1643	2.1643	2.1643	2.1549	2.1549	2.1549	2.1549	2.1549	2.1549
C2	1.4924		2.5703	2.5703	1.1069	3.0283	3.0283	1.0968	1.0968	2.7494	3.4828	3.4828	2.7494
C3	1.4924	2.5703		2.5703	3.0283	1.1069	3.0283	3.4828	2.7494	1.0968	1.0968	2.7494	3.4828
C4	1.4924	2.5703	2.5703		3.0283	3.0283	1.1069	2.7494	3.4828	3.4828	2.7494	1.0968	1.0968
H5	2.1643	1.1069	3.0283	3.0283		3.0913	3.0913	1.7647	1.7647	3.2801	4.0319	4.0319	3.2801
H6	2.1643	3.0283	1.1069	3.0283	3.0913		3.0913	4.0319	3.2801	1.7647	1.7647	3.2801	4.0319
H7	2.1643	3.0283	3.0283	1.1069	3.0913	3.0913		3.2801	4.0319	4.0319	3.2801	1.7647	1.7647
H8	2.1549	1.0968	3.4828	2.7494	1.7647	4.0319	3.2801		1.7782	3.6980	4.2512	3.6980	2.4730
H9	2.1549	1.0968	2.7494	3.4828	1.7647	3.2801	4.0319	1.7782		2.4730	3.6980	4.2512	3.6980
H10	2.1549	2.7494	1.0968	3.4828	3.2801	1.7647	4.0319	3.6980	2.4730		1.7782	3.6980	4.2512
H11	2.1549	3.4828	1.0968	2.7494	4.0319	1.7647	3.2801	4.2512	3.6980	1.7782		2.4730	3.6980
H12	2.1549	3.4828	2.7494	1.0968	4.0319	3.2801	1.7647	3.6980	4.2512	3.6980	2.4730		1.7782
H13	2.1549	2.7494	3.4828	1.0968	3.2801	4.0319	1.7647	2.4730	3.6980	4.2512	3.6980	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.888	C1	C2	H8	111.754
C1	C2	H9	111.754	C1	C3	H6	111.888
C1	C3	H10	111.754	C1	C3	H11	111.754
C1	C4	H7	111.888	C1	C4	H12	111.754
C1	C4	H13	111.754	C2	C1	C3	118.879
C2	C1	C4	118.879	C3	C1	C4	118.879
H5	C2	H8	106.411	H5	C2	H9	106.411
H6	C3	H10	106.411	H6	C3	H11	106.411
H7	C4	H12	106.411	H7	C4	H13	106.411
H8	C2	H9	108.314	H10	C3	H11	108.314
H12	C4	H13	108.314

All results from a given calculation for C(CH₃)₃ (Tert-butyl radical)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.099
2	C	-0.310
3	C	-0.310
4	C	-0.310
5	H	0.124
6	H	0.124
7	H	0.124
8	H	0.110
9	H	0.110
10	H	0.110
11	H	0.110
12	H	0.110
13	H	0.110

	x	y	z
x	8.807	0.000	0.000
y	0.000	8.808	-0.000
z	0.000	-0.000	7.047

<r²>	98.833
(<r²>)^1/2	9.941

All results from a given calculation for C(CH3)3 (Tert-butyl radical)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C(CH₃)₃ (Tert-butyl radical)