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	-108.132784
Energy at 298.15K	-108.136510
HF Energy	-108.132784
Nuclear repulsion energy	218.608999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3212	3130	1.99
2	A₁	3181	3100	6.24
3	A₁	1630	1589	1.46
4	A₁	1511	1472	126.06
5	A₁	1287	1254	70.22
6	A₁	1194	1163	9.03
7	A₁	1066	1039	14.15
8	A₁	820	799	11.22
9	A₁	659	642	25.97
10	A₁	469	457	0.17
11	A₁	285	278	2.57
12	A₂	907	884	0.00
13	A₂	550	536	0.00
14	A₂	246	240	0.00
15	B₁	968	943	0.41
16	B₁	792	772	91.87
17	B₁	625	609	0.36
18	B₁	523	509	0.02
19	B₁	285	277	0.10
20	B₁	146	142	0.50
21	B₂	3204	3122	2.50
22	B₂	1629	1587	52.27
23	B₂	1485	1447	66.01
24	B₂	1338	1304	0.04
25	B₂	1251	1219	24.90
26	B₂	1187	1157	2.56
27	B₂	974	949	121.71
28	B₂	560	546	4.19
29	B₂	483	471	1.04
30	B₂	260	254	0.13

Atom	y (Å)	z (Å)
C1	0.000	0.730
C2	1.218	0.012
C3	-1.218	0.012
C4	1.228	-1.396
C5	-1.228	-1.396
C6	0.000	-2.095
F7	0.000	2.103
F8	2.401	0.716
F9	-2.401	0.716
H10	2.181	-1.914
H11	-2.181	-1.914
H12	0.000	-3.181

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4137	1.4137	2.4556	2.4556	2.8254	1.3732	2.4006	2.4006	3.4279	3.4279	3.9107
C2	1.4137		2.4351	1.4080	2.8221	2.4335	2.4202	1.3767	3.6860	2.1537	3.9064	3.4166
C3	1.4137	2.4351		2.8221	1.4080	2.4335	2.4202	3.6860	1.3767	3.9064	2.1537	3.4166
C4	2.4556	1.4080	2.8221		2.4566	1.4133	3.7088	2.4155	4.1987	1.0845	3.4484	2.1663
C5	2.4556	2.8221	1.4080	2.4566		1.4133	3.7088	4.1987	2.4155	3.4484	1.0845	2.1663
C6	2.8254	2.4335	2.4335	1.4133	1.4133		4.1986	3.6966	3.6966	2.1884	2.1884	1.0853
F7	1.3732	2.4202	2.4202	3.7088	3.7088	4.1986		2.7727	2.7727	4.5716	4.5716	5.2839
F8	2.4006	1.3767	3.6860	2.4155	4.1987	3.6966	2.7727		4.8011	2.6394	5.2829	4.5765
F9	2.4006	3.6860	1.3767	4.1987	2.4155	3.6966	2.7727	4.8011		5.2829	2.6394	4.5765
H10	3.4279	2.1537	3.9064	1.0845	3.4484	2.1884	4.5716	2.6394	5.2829		4.3619	2.5218
H11	3.4279	3.9064	2.1537	3.4484	1.0845	2.1884	4.5716	5.2829	2.6394	4.3619		2.5218
H12	3.9107	3.4166	3.4166	2.1663	2.1663	1.0853	5.2839	4.5765	4.5765	2.5218	2.5218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.979	C1	C2	F8	118.699
C1	C3	C5	120.979	C1	C3	F9	118.699
C2	C1	C3	118.918	C2	C1	F7	120.541
C2	C4	C6	119.209	C2	C4	H10	118.986
C3	C1	F7	120.541	C3	C5	C6	119.209
C3	C5	H11	118.986	C4	C2	F8	120.322
C4	C6	C5	120.705	C4	C6	H12	119.648
C5	C3	F9	120.322	C5	C6	H12	119.648
C6	C4	H10	121.805	C6	C5	H11	121.805

All results from a given calculation for C₆H₃F₃ (Benzene trifluoride 123)

using model chemistry: B3LYP/CEP-121G

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	0.008
2	C	0.196
3	C	0.196
4	C	-0.226
5	C	-0.226
6	C	-0.025
7	F	-0.149
8	F	-0.173
9	F	-0.173
10	H	0.197
11	H	0.197
12	H	0.178

<r²>	237.753
(<r²>)^1/2	15.419

All results from a given calculation for C6H3F3 (Benzene trifluoride 123)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₃F₃ (Benzene trifluoride 123)