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	-430.404780
Energy at 298.15K
HF Energy	-430.404780
Nuclear repulsion energy	342.371825

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	3233	3105	0.00	281.61	0.17	0.30
2	A_g	1685	1618	0.00	5.73	0.63	0.77
3	A_g	1305	1253	0.00	20.65	0.11	0.20
4	A_g	1157	1111	0.00	6.45	0.67	0.80
5	A_g	878	844	0.00	32.40	0.09	0.17
6	A_g	458	440	0.00	4.73	0.47	0.64
7	A_u	961	923	0.00	0.00	0.00	0.00
8	A_u	436	418	0.00	0.00	0.00	0.00
9	B_1g	815	783	0.00	0.43	0.75	0.86
10	B_1u	3218	3091	4.74	0.00	0.00	0.00
11	B_1u	1558	1496	275.89	0.00	0.00	0.00
12	B_1u	1245	1195	168.42	0.00	0.00	0.00
13	B_1u	1027	987	3.06	0.00	0.00	0.00
14	B_1u	755	725	60.10	0.00	0.00	0.00
15	B_2g	934	897	0.00	0.46	0.75	0.86
16	B_2g	709	681	0.00	0.32	0.75	0.86
17	B_2g	385	369	0.00	3.73	0.75	0.86
18	B_2u	3232	3104	0.20	0.00	0.00	0.00
19	B_2u	1457	1399	0.86	0.00	0.00	0.00
20	B_2u	1365	1311	0.29	0.00	0.00	0.00
21	B_2u	1105	1061	15.09	0.00	0.00	0.00
22	B_2u	350	336	4.44	0.00	0.00	0.00
23	B_3g	3221	3093	0.00	126.08	0.75	0.86
24	B_3g	1678	1611	0.00	7.79	0.75	0.86
25	B_3g	1293	1242	0.00	1.64	0.75	0.86
26	B_3g	648	622	0.00	7.66	0.75	0.86
27	B_3g	447	429	0.00	0.09	0.75	0.86
28	B_3u	857	823	89.12	0.00	0.00	0.00
29	B_3u	523	502	18.91	0.00	0.00	0.00
30	B_3u	162	155	1.53	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.366
C2	0.000	-1.366
C3	1.210	0.694
C4	-1.210	0.694
C5	-1.210	-0.694
C6	1.210	-0.694
F7	0.000	2.709
F8	0.000	-2.709
H9	2.135	1.259
H10	-2.135	1.259
H11	-2.135	-1.259
H12	2.135	-1.259

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7324	1.3840	1.3840	2.3896	2.3896	1.3424	4.0747	2.1375	2.1375	3.3832	3.3832
C2	2.7324		2.3896	2.3896	1.3840	1.3840	4.0747	1.3424	3.3832	3.3832	2.1375	2.1375
C3	1.3840	2.3896		2.4200	2.7903	1.3889	2.3496	3.6118	1.0832	3.3920	3.8732	2.1609
C4	1.3840	2.3896	2.4200		1.3889	2.7903	2.3496	3.6118	3.3920	1.0832	2.1609	3.8732
C5	2.3896	1.3840	2.7903	1.3889		2.4200	3.6118	2.3496	3.8732	2.1609	1.0832	3.3920
C6	2.3896	1.3840	1.3889	2.7903	2.4200		3.6118	2.3496	2.1609	3.8732	3.3920	1.0832
F7	1.3424	4.0747	2.3496	2.3496	3.6118	3.6118		5.4171	2.5806	2.5806	4.5050	4.5050
F8	4.0747	1.3424	3.6118	3.6118	2.3496	2.3496	5.4171		4.5050	4.5050	2.5806	2.5806
H9	2.1375	3.3832	1.0832	3.3920	3.8732	2.1609	2.5806	4.5050		4.2695	4.9563	2.5171
H10	2.1375	3.3832	3.3920	1.0832	2.1609	3.8732	2.5806	4.5050	4.2695		2.5171	4.9563
H11	3.3832	2.1375	3.8732	2.1609	1.0832	3.3920	4.5050	2.5806	4.9563	2.5171		4.2695
H12	3.3832	2.1375	2.1609	3.8732	3.3920	1.0832	4.5050	2.5806	2.5171	4.9563	4.2695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.036	C1	C3	H9	119.581
C1	C4	C5	119.036	C1	C4	H10	119.581
C2	C5	C4	119.036	C2	C5	H11	119.581
C2	C6	C3	119.036	C2	C6	H12	119.581
C3	C1	C4	121.928	C3	C1	F7	119.036
C3	C6	H12	121.383	C4	C1	F7	119.036
C4	C5	H11	121.383	C5	C2	C6	121.928
C5	C2	F8	119.036	C5	C4	H10	121.383
C6	C2	F8	119.036	C6	C3	H9	121.383

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

using model chemistry: HSEh1PBE/6-311G**

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	0.243
2	C	0.243
3	C	-0.138
4	C	-0.138
5	C	-0.138
6	C	-0.138
7	F	-0.228
8	F	-0.228
9	H	0.131
10	H	0.131
11	H	0.131
12	H	0.131

<r²>	253.564
(<r²>)^1/2	15.924

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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