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

State	Conformation	minimum conformation	conformer description	state description
1	1	no	D4H	¹A_1G
1	2	yes	C2H	¹A_G

	hartrees
Energy at 0K	-549.421592
Energy at 298.15K
HF Energy	-548.737310
Nuclear repulsion energy	347.976351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1726	1619	0.00
2	A_1g	617	578	0.00
3	A_2g	857	804	0.00
4	A_2u	448	420	176.60
5	B_1g	1391	1305	0.00
6	B_1g	547	513	0.00
7	B_2g	256	240	0.00
8	B_2g	1762i	1652i	0.00
9	B_2u	567	532	0.00
10	B_2u	167	156	0.00
11	E_g	661	620	0.00
11	E_g	661	620	0.00
12	E_u	1536	1440	169.18
12	E_u	1536	1440	169.18
13	E_u	972	911	624.08
13	E_u	972	911	624.08
14	E_u	301	283	36.20
14	E_u	301	283	36.20

Atom	x (Å)	y (Å)
C1	0.000	1.017
C2	1.017	0.000
C3	0.000	-1.017
C4	-1.017	0.000
F5	0.000	2.369
F6	2.369	0.000
F7	0.000	-2.369
F8	-2.369	0.000

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4382	2.0339	1.4382	1.3519	2.5779	3.3858	2.5779
C2	1.4382		1.4382	2.0339	2.5779	1.3519	2.5779	3.3858
C3	2.0339	1.4382		1.4382	3.3858	2.5779	1.3519	2.5779
C4	1.4382	2.0339	1.4382		2.5779	3.3858	2.5779	1.3519
F5	1.3519	2.5779	3.3858	2.5779		3.3501	4.7377	3.3501
F6	2.5779	1.3519	2.5779	3.3858	3.3501		3.3501	4.7377
F7	3.3858	2.5779	1.3519	2.5779	4.7377	3.3501		3.3501
F8	2.5779	3.3858	2.5779	1.3519	3.3501	4.7377	3.3501

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

using model chemistry: CISD/6-31G

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

	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

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	135.000
C1	C4	C3	90.000	C1	C4	F8	135.000
C2	C1	C4	90.000	C2	C1	F5	135.000
C2	C3	C4	90.000	C2	C3	F7	135.000
C3	C2	F6	135.000	C3	C4	F8	135.000
C4	C1	F5	135.000	C4	C3	F7	135.000

	hartrees
Energy at 0K	-549.514852
Energy at 298.15K	-549.514505
HF Energy	-548.814276
Nuclear repulsion energy	346.291775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1968	1846	0.00
2	A_g	1286	1206	0.00
3	A_g	626	587	0.00
4	A_g	222	208	0.00
5	A_g	87	82	0.00
6	A_u	1349	1265	268.45
7	A_u	917	860	51.44
8	A_u	518	485	0.00
9	A_u	214	201	1.13
10	A_u	160	150	0.00
11	B_g	1427	1338	0.00
12	B_g	754	707	0.00
13	B_g	506	475	0.00
14	B_g	470	441	0.00
15	B_u	1959	1837	39.31
16	B_u	975	914	154.18
17	B_u	292	274	12.95
18	B_u	200	188	4.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.795	0.661
C2	0.000	-0.795	0.661
C3	0.000	-0.795	-0.661
C4	0.000	0.795	-0.661
F5	0.000	1.696	1.671
F6	-0.000	-1.696	1.671
F7	-0.000	-1.696	-1.671
F8	0.000	1.696	-1.671

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5896	2.0678	1.3225	1.3537	2.6881	3.4126	2.5004
C2	1.5896		1.3225	2.0678	2.6881	1.3537	2.5004	3.4126
C3	2.0678	1.3225		1.5896	3.4126	2.5004	1.3537	2.6881
C4	1.3225	2.0678	1.5896		2.5004	3.4126	2.6881	1.3537
F5	1.3537	2.6881	3.4126	2.5004		3.3929	4.7623	3.3419
F6	2.6881	1.3537	2.5004	3.4126	3.3929		3.3419	4.7623
F7	3.4126	2.5004	1.3537	2.6881	4.7623	3.3419		3.3929
F8	2.5004	3.4126	2.6881	1.3537	3.3419	4.7623	3.3929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	131.766
C1	C4	C3	90.000	C1	C4	F8	138.234
C2	C1	C4	90.000	C2	C1	F5	131.766
C2	C3	C4	90.000	C2	C3	F7	138.234
C3	C2	F6	138.234	C3	C4	F8	131.766
C4	C1	F5	138.234	C4	C3	F7	131.766

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: CISD/6-31G

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)