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	-428.387819
Energy at 298.15K	-428.392516
Nuclear repulsion energy	339.657447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3187	3122	0.00
2	A_g	1666	1632	0.00
3	A_g	1303	1276	0.00
4	A_g	1147	1124	0.00
5	A_g	870	853	0.00
6	A_g	451	442	0.00
7	A_u	946	927	0.00
8	A_u	436	427	0.00
9	B_1g	802	786	0.00
10	B_1u	3170	3106	2.11
11	B_1u	1541	1510	213.51
12	B_1u	1231	1206	85.78
13	B_1u	1018	998	3.86
14	B_1u	737	722	40.66
15	B_2g	928	910	0.00
16	B_2g	691	677	0.00
17	B_2g	372	365	0.00
18	B_2u	3185	3120	0.38
19	B_2u	1448	1419	0.00
20	B_2u	1433	1404	0.31
21	B_2u	1096	1074	14.66
22	B_2u	330	324	5.31
23	B_3g	3172	3108	0.00
24	B_3g	1662	1628	0.00
25	B_3g	1278	1252	0.00
26	B_3g	641	628	0.00
27	B_3g	426	418	0.00
28	B_3u	832	815	103.80
29	B_3u	504	494	16.86
30	B_3u	159	155	2.25

Atom	y (Å)	z (Å)
C1	0.000	1.365
C2	0.000	-1.365
C3	1.215	0.696
C4	-1.215	0.696
C5	-1.215	-0.696
C6	1.215	-0.696
F7	0.000	2.739
F8	0.000	-2.739
H9	2.147	1.267
H10	-2.147	1.267
H11	-2.147	-1.267
H12	2.147	-1.267

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7298	1.3874	1.3874	2.3926	2.3926	1.3745	4.1043	2.1495	2.1495	3.3964	3.3964
C2	2.7298		2.3926	2.3926	1.3874	1.3874	4.1043	1.3745	3.3964	3.3964	2.1495	2.1495
C3	1.3874	2.3926		2.4309	2.8012	1.3920	2.3776	3.6440	1.0927	3.4108	3.8936	2.1726
C4	1.3874	2.3926	2.4309		1.3920	2.8012	2.3776	3.6440	3.4108	1.0927	2.1726	3.8936
C5	2.3926	1.3874	2.8012	1.3920		2.4309	3.6440	2.3776	3.8936	2.1726	1.0927	3.4108
C6	2.3926	1.3874	1.3920	2.8012	2.4309		3.6440	2.3776	2.1726	3.8936	3.4108	1.0927
F7	1.3745	4.1043	2.3776	2.3776	3.6440	3.6440		5.4787	2.6038	2.6038	4.5452	4.5452
F8	4.1043	1.3745	3.6440	3.6440	2.3776	2.3776	5.4787		4.5452	4.5452	2.6038	2.6038
H9	2.1495	3.3964	1.0927	3.4108	3.8936	2.1726	2.6038	4.5452		4.2946	4.9860	2.5332
H10	2.1495	3.3964	3.4108	1.0927	2.1726	3.8936	2.6038	4.5452	4.2946		2.5332	4.9860
H11	3.3964	2.1495	3.8936	2.1726	1.0927	3.4108	4.5452	2.6038	4.9860	2.5332		4.2946
H12	3.3964	2.1495	2.1726	3.8936	3.4108	1.0927	4.5452	2.6038	2.5332	4.9860	4.2946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.826	C1	C3	H9	119.691
C1	C4	C5	118.826	C1	C4	H10	119.691
C2	C5	C4	118.826	C2	C5	H11	119.691
C2	C6	C3	118.826	C2	C6	H12	119.691
C3	C1	C4	122.347	C3	C1	F7	118.826
C3	C6	H12	121.483	C4	C1	F7	118.826
C4	C5	H11	121.483	C5	C2	C6	122.347
C5	C2	F8	118.826	C5	C4	H10	121.483
C6	C2	F8	118.826	C6	C3	H9	121.483

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

using model chemistry: LSDA/6-31G

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	0.234
2	C	0.234
3	C	-0.162
4	C	-0.162
5	C	-0.162
6	C	-0.162
7	F	-0.278
8	F	-0.278
9	H	0.184
10	H	0.184
11	H	0.184
12	H	0.184

<r²>	257.234
(<r²>)^1/2	16.039

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

using model chemistry: LSDA/6-31G

States and conformations

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