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	-430.390843
Energy at 298.15K
HF Energy	-430.390843
Nuclear repulsion energy	340.224132

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	3137	3137	0.00	317.91	0.13	0.23
2	A_g	1598	1598	0.00	5.45	0.74	0.85
3	A_g	1236	1236	0.00	30.06	0.06	0.12
4	A_g	1123	1123	0.00	8.49	0.55	0.71
5	A_g	844	844	0.00	40.45	0.05	0.10
6	A_g	441	441	0.00	5.84	0.31	0.47
7	A_u	928	928	0.00	0.00	0.00	0.00
8	A_u	417	417	0.00	0.00	0.00	0.00
9	B_1g	780	780	0.00	0.33	0.75	0.86
10	B_1u	3120	3120	5.25	0.00	0.00	0.00
11	B_1u	1486	1486	234.79	0.00	0.00	0.00
12	B_1u	1158	1158	202.49	0.00	0.00	0.00
13	B_1u	952	952	25.36	0.00	0.00	0.00
14	B_1u	702	702	44.73	0.00	0.00	0.00
15	B_2g	908	908	0.00	0.00	0.75	0.86
16	B_2g	664	664	0.00	1.13	0.75	0.86
17	B_2g	363	363	0.00	2.79	0.75	0.86
18	B_2u	3137	3137	0.20	0.00	0.00	0.00
19	B_2u	1405	1405	0.92	0.00	0.00	0.00
20	B_2u	1346	1346	0.05	0.00	0.00	0.00
21	B_2u	1073	1073	11.21	0.00	0.00	0.00
22	B_2u	340	340	3.70	0.00	0.00	0.00
23	B_3g	3125	3125	0.00	125.30	0.75	0.86
24	B_3g	1605	1605	0.00	6.71	0.75	0.86
25	B_3g	1256	1256	0.00	1.64	0.75	0.86
26	B_3g	621	621	0.00	5.71	0.75	0.86
27	B_3g	433	433	0.00	0.03	0.75	0.86
28	B_3u	823	823	70.68	0.00	0.00	0.00
29	B_3u	497	497	19.33	0.00	0.00	0.00
30	B_3u	152	152	1.43	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.370
C2	0.000	-1.370
C3	1.218	0.698
C4	-1.218	0.698
C5	-1.218	-0.698
C6	1.218	-0.698
F7	0.000	2.726
F8	0.000	-2.726
H9	2.149	1.263
H10	-2.149	1.263
H11	-2.149	-1.263
H12	2.149	-1.263

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7397	1.3909	1.3909	2.4001	2.4001	1.3565	4.0961	2.1519	2.1519	3.3991	3.3991
C2	2.7397		2.4001	2.4001	1.3909	1.3909	4.0961	1.3565	3.3991	3.3991	2.1519	2.1519
C3	1.3909	2.4001		2.4360	2.8079	1.3965	2.3657	3.6347	1.0894	3.4144	3.8971	2.1715
C4	1.3909	2.4001	2.4360		1.3965	2.8079	2.3657	3.6347	3.4144	1.0894	2.1715	3.8971
C5	2.4001	1.3909	2.8079	1.3965		2.4360	3.6347	2.3657	3.8971	2.1715	1.0894	3.4144
C6	2.4001	1.3909	1.3965	2.8079	2.4360		3.6347	2.3657	2.1715	3.8971	3.4144	1.0894
F7	1.3565	4.0961	2.3657	2.3657	3.6347	3.6347		5.4526	2.5998	2.5998	4.5319	4.5319
F8	4.0961	1.3565	3.6347	3.6347	2.3657	2.3657	5.4526		4.5319	4.5319	2.5998	2.5998
H9	2.1519	3.3991	1.0894	3.4144	3.8971	2.1715	2.5998	4.5319		4.2986	4.9863	2.5270
H10	2.1519	3.3991	3.4144	1.0894	2.1715	3.8971	2.5998	4.5319	4.2986		2.5270	4.9863
H11	3.3991	2.1519	3.8971	2.1715	1.0894	3.4144	4.5319	2.5998	4.9863	2.5270		4.2986
H12	3.3991	2.1519	2.1715	3.8971	3.4144	1.0894	4.5319	2.5998	2.5270	4.9863	4.2986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.872	C1	C3	H9	119.871
C1	C4	C5	118.872	C1	C4	H10	119.871
C2	C5	C4	118.872	C2	C5	H11	119.871
C2	C6	C3	118.872	C2	C6	H12	119.871
C3	C1	C4	122.256	C3	C1	F7	118.872
C3	C6	H12	121.257	C4	C1	F7	118.872
C4	C5	H11	121.257	C5	C2	C6	122.256
C5	C2	F8	118.872	C5	C4	H10	121.257
C6	C2	F8	118.872	C6	C3	H9	121.257

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	0.077
2	C	0.077
3	C	0.108
4	C	0.108
5	C	0.108
6	C	0.108
7	F	-0.524
8	F	-0.524
9	H	0.116
10	H	0.116
11	H	0.116
12	H	0.116

<r²>	256.780
(<r²>)^1/2	16.024

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

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