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	-430.255652
Energy at 298.15K
HF Energy	-430.255652
Nuclear repulsion energy	341.902025

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	3259	3106	0.00	265.69	0.16	0.27
2	A_g	1706	1626	0.00	6.80	0.68	0.81
3	A_g	1336	1273	0.00	14.73	0.17	0.29
4	A_g	1172	1117	0.00	8.42	0.69	0.82
5	A_g	888	846	0.00	32.00	0.10	0.17
6	A_g	457	436	0.00	4.36	0.47	0.64
7	A_u	954	910	0.00	0.00	0.00	0.00
8	A_u	436	415	0.00	0.00	0.00	0.00
9	B_1g	817	779	0.00	4.62	0.75	0.86
10	B_1u	3245	3092	5.80	0.00	0.00	0.00
11	B_1u	1582	1508	270.72	0.00	0.00	0.00
12	B_1u	1275	1215	147.20	0.00	0.00	0.00
13	B_1u	1036	987	2.83	0.00	0.00	0.00
14	B_1u	760	724	47.92	0.00	0.00	0.00
15	B_2g	934	890	0.00	2.67	0.75	0.86
16	B_2g	697	664	0.00	0.18	0.75	0.86
17	B_2g	385	367	0.00	4.14	0.75	0.86
18	B_2u	3258	3105	0.94	0.00	0.00	0.00
19	B_2u	1473	1404	0.70	0.00	0.00	0.00
20	B_2u	1381	1317	0.65	0.00	0.00	0.00
21	B_2u	1117	1065	13.57	0.00	0.00	0.00
22	B_2u	351	334	3.86	0.00	0.00	0.00
23	B_3g	3247	3095	0.00	122.58	0.75	0.86
24	B_3g	1690	1611	0.00	7.06	0.75	0.86
25	B_3g	1308	1247	0.00	2.14	0.75	0.86
26	B_3g	648	618	0.00	7.49	0.75	0.86
27	B_3g	447	426	0.00	0.08	0.75	0.86
28	B_3u	850	810	87.20	0.00	0.00	0.00
29	B_3u	521	497	11.00	0.00	0.00	0.00
30	B_3u	163	156	1.27	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.369
C2	0.000	-1.369
C3	1.213	0.696
C4	-1.213	0.696
C5	-1.213	-0.696
C6	1.213	-0.696
F7	0.000	2.710
F8	0.000	-2.710
H9	2.139	1.260
H10	-2.139	1.260
H11	-2.139	-1.260
H12	2.139	-1.260

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7390	1.3875	1.3875	2.3950	2.3950	1.3408	4.0798	2.1423	2.1423	3.3900	3.3900
C2	2.7390		2.3950	2.3950	1.3875	1.3875	4.0798	1.3408	3.3900	3.3900	2.1423	2.1423
C3	1.3875	2.3950		2.4258	2.7965	1.3913	2.3516	3.6154	1.0850	3.3996	3.8812	2.1642
C4	1.3875	2.3950	2.4258		1.3913	2.7965	2.3516	3.6154	3.3996	1.0850	2.1642	3.8812
C5	2.3950	1.3875	2.7965	1.3913		2.4258	3.6154	2.3516	3.8812	2.1642	1.0850	3.3996
C6	2.3950	1.3875	1.3913	2.7965	2.4258		3.6154	2.3516	2.1642	3.8812	3.3996	1.0850
F7	1.3408	4.0798	2.3516	2.3516	3.6154	3.6154		5.4206	2.5846	2.5846	4.5102	4.5102
F8	4.0798	1.3408	3.6154	3.6154	2.3516	2.3516	5.4206		4.5102	4.5102	2.5846	2.5846
H9	2.1423	3.3900	1.0850	3.3996	3.8812	2.1642	2.5846	4.5102		4.2790	4.9660	2.5203
H10	2.1423	3.3900	3.3996	1.0850	2.1642	3.8812	2.5846	4.5102	4.2790		2.5203	4.9660
H11	3.3900	2.1423	3.8812	2.1642	1.0850	3.3996	4.5102	2.5846	4.9660	2.5203		4.2790
H12	3.3900	2.1423	2.1642	3.8812	3.3996	1.0850	4.5102	2.5846	2.5203	4.9660	4.2790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.055	C1	C3	H9	119.594
C1	C4	C5	119.055	C1	C4	H10	119.594
C2	C5	C4	119.055	C2	C5	H11	119.594
C2	C6	C3	119.055	C2	C6	H12	119.594
C3	C1	C4	121.891	C3	C1	F7	119.055
C3	C6	H12	121.351	C4	C1	F7	119.055
C4	C5	H11	121.351	C5	C2	C6	121.891
C5	C2	F8	119.055	C5	C4	H10	121.351
C6	C2	F8	119.055	C6	C3	H9	121.351

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

using model chemistry: PBE1PBE/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	0.386
2	C	0.386
3	C	-0.240
4	C	-0.240
5	C	-0.240
6	C	-0.240
7	F	-0.297
8	F	-0.297
9	H	0.196
10	H	0.196
11	H	0.196
12	H	0.196

<r²>	253.520
(<r²>)^1/2	15.922

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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