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	-430.350569
Energy at 298.15K
HF Energy	-430.350569
Nuclear repulsion energy	341.120636

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	3241	3119	0.00	305.73	0.13	0.23
2	A_g	1676	1613	0.00	4.75	0.75	0.86
3	A_g	1289	1240	0.00	34.37	0.06	0.11
4	A_g	1149	1106	0.00	8.21	0.60	0.75
5	A_g	872	839	0.00	40.09	0.05	0.09
6	A_g	453	436	0.00	5.38	0.31	0.48
7	A_u	958	922	0.00	0.00	0.00	0.00
8	A_u	434	417	0.00	0.00	0.00	0.00
9	B_1g	811	780	0.00	0.39	0.75	0.86
10	B_1u	3226	3105	3.92	0.00	0.00	0.00
11	B_1u	1542	1483	271.20	0.00	0.00	0.00
12	B_1u	1220	1174	180.89	0.00	0.00	0.00
13	B_1u	1020	981	6.67	0.00	0.00	0.00
14	B_1u	745	717	62.95	0.00	0.00	0.00
15	B_2g	940	904	0.00	0.00	0.75	0.86
16	B_2g	714	687	0.00	0.88	0.75	0.86
17	B_2g	376	361	0.00	2.95	0.75	0.86
18	B_2u	3241	3118	0.03	0.00	0.00	0.00
19	B_2u	1449	1394	0.60	0.00	0.00	0.00
20	B_2u	1383	1330	0.00	0.00	0.00	0.00
21	B_2u	1098	1057	11.09	0.00	0.00	0.00
22	B_2u	347	334	4.46	0.00	0.00	0.00
23	B_3g	3229	3107	0.00	120.28	0.75	0.86
24	B_3g	1683	1620	0.00	9.01	0.75	0.86
25	B_3g	1281	1233	0.00	1.42	0.75	0.86
26	B_3g	642	618	0.00	5.26	0.75	0.86
27	B_3g	442	426	0.00	0.04	0.75	0.86
28	B_3u	855	822	77.93	0.00	0.00	0.00
29	B_3u	514	495	20.44	0.00	0.00	0.00
30	B_3u	159	153	1.64	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.366
C2	0.000	-1.366
C3	1.216	0.697
C4	-1.216	0.697
C5	-1.216	-0.697
C6	1.216	-0.697
F7	0.000	2.717
F8	0.000	-2.717
H9	2.146	1.263
H10	-2.146	1.263
H11	-2.146	-1.263
H12	2.146	-1.263

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7313	1.3875	1.3875	2.3943	2.3943	1.3513	4.0826	2.1485	2.1485	3.3933	3.3933
C2	2.7313		2.3943	2.3943	1.3875	1.3875	4.0826	1.3513	3.3933	3.3933	2.1485	2.1485
C3	1.3875	2.3943		2.4315	2.8028	1.3940	2.3576	3.6240	1.0889	3.4091	3.8914	2.1695
C4	1.3875	2.3943	2.4315		1.3940	2.8028	2.3576	3.6240	3.4091	1.0889	2.1695	3.8914
C5	2.3943	1.3875	2.8028	1.3940		2.4315	3.6240	2.3576	3.8914	2.1695	1.0889	3.4091
C6	2.3943	1.3875	1.3940	2.8028	2.4315		3.6240	2.3576	2.1695	3.8914	3.4091	1.0889
F7	1.3513	4.0826	2.3576	2.3576	3.6240	3.6240		5.4339	2.5923	2.5923	4.5216	4.5216
F8	4.0826	1.3513	3.6240	3.6240	2.3576	2.3576	5.4339		4.5216	4.5216	2.5923	2.5923
H9	2.1485	3.3933	1.0889	3.4091	3.8914	2.1695	2.5923	4.5216		4.2921	4.9801	2.5257
H10	2.1485	3.3933	3.4091	1.0889	2.1695	3.8914	2.5923	4.5216	4.2921		2.5257	4.9801
H11	3.3933	2.1485	3.8914	2.1695	1.0889	3.4091	4.5216	2.5923	4.9801	2.5257		4.2921
H12	3.3933	2.1485	2.1695	3.8914	3.4091	1.0889	4.5216	2.5923	2.5257	4.9801	4.2921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.809	C1	C3	H9	119.881
C1	C4	C5	118.809	C1	C4	H10	119.881
C2	C5	C4	118.809	C2	C5	H11	119.881
C2	C6	C3	118.809	C2	C6	H12	119.881
C3	C1	C4	122.381	C3	C1	F7	118.809
C3	C6	H12	121.309	C4	C1	F7	118.809
C4	C5	H11	121.309	C5	C2	C6	122.381
C5	C2	F8	118.809	C5	C4	H10	121.309
C6	C2	F8	118.809	C6	C3	H9	121.309

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	0.356
2	C	0.356
3	C	0.667
4	C	0.667
5	C	0.667
6	C	0.667
7	F	-0.608
8	F	-0.608
9	H	-0.541
10	H	-0.541
11	H	-0.541
12	H	-0.541

<r²>	255.408
(<r²>)^1/2	15.981

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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