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	-430.781834
Energy at 298.15K
HF Energy	-430.781834
Nuclear repulsion energy	338.886728

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	3132	3121	0.00	318.51	0.13	0.23
2	A_g	1572	1567	0.00	5.93	0.75	0.86
3	A_g	1201	1197	0.00	30.25	0.06	0.11
4	A_g	1130	1127	0.00	9.71	0.48	0.65
5	A_g	834	831	0.00	40.83	0.05	0.10
6	A_g	442	441	0.00	6.55	0.28	0.44
7	A_u	929	926	0.00	0.00	0.00	0.00
8	A_u	424	423	0.00	0.00	0.00	0.00
9	B_1g	784	781	0.00	0.38	0.75	0.86
10	B_1u	3118	3108	5.63	0.00	0.00	0.00
11	B_1u	1481	1476	201.27	0.00	0.00	0.00
12	B_1u	1166	1163	224.57	0.00	0.00	0.00
13	B_1u	1001	997	0.74	0.00	0.00	0.00
14	B_1u	717	714	75.20	0.00	0.00	0.00
15	B_2g	918	915	0.00	0.00	0.75	0.86
16	B_2g	691	689	0.00	1.01	0.75	0.86
17	B_2g	359	357	0.00	3.11	0.75	0.86
18	B_2u	3131	3120	0.97	0.00	0.00	0.00
19	B_2u	1395	1390	0.59	0.00	0.00	0.00
20	B_2u	1304	1300	0.18	0.00	0.00	0.00
21	B_2u	1079	1076	10.61	0.00	0.00	0.00
22	B_2u	335	334	3.94	0.00	0.00	0.00
23	B_3g	3120	3110	0.00	126.41	0.75	0.86
24	B_3g	1585	1579	0.00	7.90	0.75	0.86
25	B_3g	1272	1268	0.00	1.45	0.75	0.86
26	B_3g	628	626	0.00	5.24	0.75	0.86
27	B_3g	434	432	0.00	0.09	0.75	0.86
28	B_3u	825	822	69.29	0.00	0.00	0.00
29	B_3u	500	498	18.28	0.00	0.00	0.00
30	B_3u	152	152	1.70	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.371
C2	0.000	-1.371
C3	1.221	0.700
C4	-1.221	0.700
C5	-1.221	-0.700
C6	1.221	-0.700
F7	0.000	2.742
F8	0.000	-2.742
H9	2.150	1.264
H10	-2.150	1.264
H11	-2.150	-1.264
H12	2.150	-1.264

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7417	1.3934	1.3934	2.4044	2.4044	1.3714	4.1131	2.1526	2.1526	3.4007	3.4007
C2	2.7417		2.4044	2.4044	1.3934	1.3934	4.1131	1.3714	3.4007	3.4007	2.1526	2.1526
C3	1.3934	2.4044		2.4429	2.8158	1.4005	2.3794	3.6527	1.0863	3.4182	3.9019	2.1726
C4	1.3934	2.4044	2.4429		1.4005	2.8158	2.3794	3.6527	3.4182	1.0863	2.1726	3.9019
C5	2.4044	1.3934	2.8158	1.4005		2.4429	3.6527	2.3794	3.9019	2.1726	1.0863	3.4182
C6	2.4044	1.3934	1.4005	2.8158	2.4429		3.6527	2.3794	2.1726	3.9019	3.4182	1.0863
F7	1.3714	4.1131	2.3794	2.3794	3.6527	3.6527		5.4844	2.6091	2.6091	4.5467	4.5467
F8	4.1131	1.3714	3.6527	3.6527	2.3794	2.3794	5.4844		4.5467	4.5467	2.6091	2.6091
H9	2.1526	3.4007	1.0863	3.4182	3.9019	2.1726	2.6091	4.5467		4.3000	4.9880	2.5280
H10	2.1526	3.4007	3.4182	1.0863	2.1726	3.9019	2.6091	4.5467	4.3000		2.5280	4.9880
H11	3.4007	2.1526	3.9019	2.1726	1.0863	3.4182	4.5467	2.6091	4.9880	2.5280		4.3000
H12	3.4007	2.1526	2.1726	3.9019	3.4182	1.0863	4.5467	2.6091	2.5280	4.9880	4.3000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.768	C1	C3	H9	119.969
C1	C4	C5	118.768	C1	C4	H10	119.969
C2	C5	C4	118.768	C2	C5	H11	119.969
C2	C6	C3	118.768	C2	C6	H12	119.969
C3	C1	C4	122.464	C3	C1	F7	118.768
C3	C6	H12	121.263	C4	C1	F7	118.768
C4	C5	H11	121.263	C5	C2	C6	122.464
C5	C2	F8	118.768	C5	C4	H10	121.263
C6	C2	F8	118.768	C6	C3	H9	121.263

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

using model chemistry: BLYP/aug-cc-pVTZ

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	0.639
2	C	0.639
3	C	-0.486
4	C	-0.486
5	C	-0.486
6	C	-0.486
7	F	-0.463
8	F	-0.463
9	H	0.398
10	H	0.398
11	H	0.398
12	H	0.398

<r²>	259.072
(<r²>)^1/2	16.096

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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