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	-550.094266
Energy at 298.15K
HF Energy	-548.928307
Nuclear repulsion energy	353.055859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1872	1757	0.00
2	A_1g	709	665	0.00
3	A_2g	570	535	0.00
4	A_2u	392i	368i	75.84
5	B_1g	1561	1465	0.00
6	B_1g	624	586	0.00
7	B_2g	174	163	0.00
8	B_2g	3342i	3137i	0.00
9	B_2u	272	255	0.00
10	B_2u	374i	351i	0.00
11	E_g	798i	749i	0.00
11	E_g	798i	749i	0.00
12	E_u	1709	1604	131.70
12	E_u	1709	1604	131.70
13	E_u	978	918	5.73
13	E_u	978	918	5.73
14	E_u	199	186	18.91
14	E_u	199	186	18.91

Atom	x (Å)	y (Å)
C1	0.000	1.013
C2	1.013	0.000
C3	0.000	-1.013
C4	-1.013	0.000
F5	0.000	2.332
F6	2.332	0.000
F7	0.000	-2.332
F8	-2.332	0.000

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4320	2.0252	1.4320	1.3199	2.5428	3.3451	2.5428
C2	1.4320		1.4320	2.0252	2.5428	1.3199	2.5428	3.3451
C3	2.0252	1.4320		1.4320	3.3451	2.5428	1.3199	2.5428
C4	1.4320	2.0252	1.4320		2.5428	3.3451	2.5428	1.3199
F5	1.3199	2.5428	3.3451	2.5428		3.2986	4.6649	3.2986
F6	2.5428	1.3199	2.5428	3.3451	3.2986		3.2986	4.6649
F7	3.3451	2.5428	1.3199	2.5428	4.6649	3.2986		3.2986
F8	2.5428	3.3451	2.5428	1.3199	3.2986	4.6649	3.2986

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

using model chemistry: MP3/6-31G*

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	-550.190359
Energy at 298.15K	-550.190348
HF Energy	-549.001740
Nuclear repulsion energy	353.042572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1900	1784	0.00
2	A_g	1274	1196	0.00
3	A_g	715	671	0.00
4	A_g	300	281	0.00
5	A_g	183	172	0.00
6	A_u	1379	1294	426.36
7	A_u	949	891	61.63
8	A_u	547	513	48.40
9	A_u	240	225	0.17
10	A_u	157	147	0.01
11	B_g	1407	1320	0.00
12	B_g	769	722	0.00
13	B_g	499	468	0.00
14	B_g	459	431	0.00
15	B_u	1880	1765	145.47
16	B_u	1015	952	180.04
17	B_u	310	291	7.64
18	B_u	185	174	3.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.112	0.770	0.666
C2	-0.112	-0.770	0.666
C3	-0.112	-0.770	-0.666
C4	0.112	0.770	-0.666
F5	-0.112	1.671	1.611
F6	0.112	-1.671	1.611
F7	0.112	-1.671	-1.611
F8	-0.112	1.671	-1.611

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5555	2.0482	1.3325	1.3247	2.6167	3.3376	2.4591
C2	1.5555		1.3325	2.0482	2.6167	1.3247	2.4591	3.3376
C3	2.0482	1.3325		1.5555	3.3376	2.4591	1.3247	2.6167
C4	1.3325	2.0482	1.5555		2.4591	3.3376	2.6167	1.3247
F5	1.3247	2.6167	3.3376	2.4591		3.3490	4.6469	3.2215
F6	2.6167	1.3247	2.4591	3.3376	3.3490		3.2215	4.6469
F7	3.3376	2.4591	1.3247	2.6167	4.6469	3.2215		3.3490
F8	2.4591	3.3376	2.6167	1.3247	3.2215	4.6469	3.3490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	130.436
C1	C4	C3	90.000	C1	C4	F8	135.481
C2	C1	C4	90.000	C2	C1	F5	130.436
C2	C3	C4	90.000	C2	C3	F7	135.481
C3	C2	F6	135.481	C3	C4	F8	130.436
C4	C1	F5	135.481	C4	C3	F7	130.436

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: MP3/6-31G*

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)