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	-430.543589
Energy at 298.15K
HF Energy	-430.104755
Nuclear repulsion energy	341.692095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3242	3094	0.00	285.30	0.15	0.26
2	A_g	1656	1580	0.00	5.56	0.71	0.83
3	A_g	1274	1215	0.00	23.82	0.07	0.13
4	A_g	1173	1119	0.00	6.94	0.60	0.75
5	A_g	868	829	0.00	36.06	0.06	0.12
6	A_g	458	437	0.00	5.73	0.43	0.60
7	A_u	848	809	0.00	0.00	0.00	0.00
8	A_u	390	373	0.00	0.00	0.00	0.00
9	B_1g	783	747	0.00	0.01	0.75	0.86
10	B_1u	3228	3080	3.20	0.00	0.00	0.00
11	B_1u	1549	1478	242.73	0.00	0.00	0.00
12	B_1u	1231	1175	201.33	0.00	0.00	0.00
13	B_1u	1033	985	2.83	0.00	0.00	0.00
14	B_1u	749	714	64.53	0.00	0.00	0.00
15	B_2g	811	774	0.00	0.02	0.75	0.86
16	B_2g	408	390	0.00	3.67	0.75	0.86
17	B_2g	484i	462i	0.00	0.07	0.75	0.86
18	B_2u	3241	3093	0.09	0.00	0.00	0.00
19	B_2u	1451	1385	0.69	0.00	0.00	0.00
20	B_2u	1349	1287	0.07	0.00	0.00	0.00
21	B_2u	1117	1066	12.57	0.00	0.00	0.00
22	B_2u	350	334	5.01	0.00	0.00	0.00
23	B_3g	3230	3082	0.00	113.95	0.75	0.86
24	B_3g	1657	1581	0.00	8.99	0.75	0.86
25	B_3g	1317	1257	0.00	1.21	0.75	0.86
26	B_3g	651	621	0.00	7.62	0.75	0.86
27	B_3g	451	430	0.00	0.08	0.75	0.86
28	B_3u	810	773	86.23	0.00	0.00	0.00
29	B_3u	494	471	15.22	0.00	0.00	0.00
30	B_3u	153	146	1.72	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.364
C2	0.000	-1.364
C3	1.213	0.696
C4	-1.213	0.696
C5	-1.213	-0.696
C6	1.213	-0.696
F7	0.000	2.716
F8	0.000	-2.716
H9	2.136	1.257
H10	-2.136	1.257
H11	-2.136	-1.257
H12	2.136	-1.257

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7275	1.3846	1.3846	2.3900	2.3900	1.3520	4.0796	2.1383	2.1383	3.3808	3.3808
C2	2.7275		2.3900	2.3900	1.3846	1.3846	4.0796	1.3520	3.3808	3.3808	2.1383	2.1383
C3	1.3846	2.3900		2.4255	2.7963	1.3914	2.3562	3.6207	1.0802	3.3952	3.8763	2.1599
C4	1.3846	2.3900	2.4255		1.3914	2.7963	2.3562	3.6207	3.3952	1.0802	2.1599	3.8763
C5	2.3900	1.3846	2.7963	1.3914		2.4255	3.6207	2.3562	3.8763	2.1599	1.0802	3.3952
C6	2.3900	1.3846	1.3914	2.7963	2.4255		3.6207	2.3562	2.1599	3.8763	3.3952	1.0802
F7	1.3520	4.0796	2.3562	2.3562	3.6207	3.6207		5.4316	2.5863	2.5863	4.5106	4.5106
F8	4.0796	1.3520	3.6207	3.6207	2.3562	2.3562	5.4316		4.5106	4.5106	2.5863	2.5863
H9	2.1383	3.3808	1.0802	3.3952	3.8763	2.1599	2.5863	4.5106		4.2713	4.9563	2.5143
H10	2.1383	3.3808	3.3952	1.0802	2.1599	3.8763	2.5863	4.5106	4.2713		2.5143	4.9563
H11	3.3808	2.1383	3.8763	2.1599	1.0802	3.3952	4.5106	2.5863	4.9563	2.5143		4.2713
H12	3.3808	2.1383	2.1599	3.8763	3.3952	1.0802	4.5106	2.5863	2.5143	4.9563	4.2713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.849	C1	C3	H9	119.837
C1	C4	C5	118.849	C1	C4	H10	119.837
C2	C5	C4	118.849	C2	C5	H11	119.837
C2	C6	C3	118.849	C2	C6	H12	119.837
C3	C1	C4	122.303	C3	C1	F7	118.849
C3	C6	H12	121.314	C4	C1	F7	118.849
C4	C5	H11	121.314	C5	C2	C6	122.303
C5	C2	F8	118.849	C5	C4	H10	121.314
C6	C2	F8	118.849	C6	C3	H9	121.314

All results from a given calculation for C₆H₄F₂ (1,4-difluorobenzene)

using model chemistry: B2PLYP=FULL/TZVP

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

All results from a given calculation for C6H4F2 (1,4-difluorobenzene)

using model chemistry: B2PLYP=FULL/TZVP

States and conformations

All results from a given calculation for C₆H₄F₂ (1,4-difluorobenzene)