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	-691.347071
Energy at 298.15K	-691.352179
Nuclear repulsion energy	313.468469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	3112	1.09
2	A₁	3144	3101	14.59
3	A₁	3122	3080	0.12
4	A₁	1595	1573	24.84
5	A₁	1471	1450	43.21
6	A₁	1167	1151	0.09
7	A₁	1080	1065	43.84
8	A₁	1024	1010	12.16
9	A₁	981	968	10.53
10	A₁	693	683	25.82
11	A₁	407	401	4.48
12	A₂	927	914	0.00
13	A₂	808	797	0.00
14	A₂	402	397	0.00
15	B₁	954	941	0.15
16	B₁	875	863	2.36
17	B₁	725	716	51.68
18	B₁	676	667	11.92
19	B₁	463	457	5.92
20	B₁	183	180	0.05
21	B₂	3153	3110	6.64
22	B₂	3131	3088	9.22
23	B₂	1598	1576	2.66
24	B₂	1441	1421	4.45
25	B₂	1358	1340	0.11
26	B₂	1288	1270	0.09
27	B₂	1152	1137	0.10
28	B₂	1074	1059	4.52
29	B₂	605	596	0.26
30	B₂	291	287	0.16

Atom	y (Å)	z (Å)
Cl1	0.000	2.268
C2	0.000	0.510
C3	1.222	-0.177
C4	-1.222	-0.177
C5	1.213	-1.578
C6	-1.213	-1.578
C7	0.000	-2.282
H8	2.161	0.381
H9	-2.161	0.381
H10	2.163	-2.119
H11	-2.163	-2.119
H12	0.000	-3.376

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7577	2.7325	2.7325	4.0325	4.0325	4.5498	2.8691	2.8691	4.8913	4.8913	5.6433
C2	1.7577		1.4014	1.4014	2.4147	2.4147	2.7922	2.1653	2.1653	3.4048	3.4048	3.8856
C3	2.7325	1.4014		2.4436	1.4018	2.8091	2.4345	1.0925	3.4288	2.1589	3.9030	3.4246
C4	2.7325	1.4014	2.4436		2.8091	1.4018	2.4345	3.4288	1.0925	3.9030	2.1589	3.4246
C5	4.0325	2.4147	1.4018	2.8091		2.4251	1.4021	2.1768	3.9015	1.0939	3.4189	2.1682
C6	4.0325	2.4147	2.8091	1.4018	2.4251		1.4021	3.9015	2.1768	3.4189	1.0939	2.1682
C7	4.5498	2.7922	2.4345	2.4345	1.4021	1.4021		3.4298	3.4298	2.1694	2.1694	1.0935
H8	2.8691	2.1653	1.0925	3.4288	2.1768	3.9015	3.4298		4.3229	2.5002	4.9954	4.3340
H9	2.8691	2.1653	3.4288	1.0925	3.9015	2.1768	3.4298	4.3229		4.9954	2.5002	4.3340
H10	4.8913	3.4048	2.1589	3.9030	1.0939	3.4189	2.1694	2.5002	4.9954		4.3266	2.5017
H11	4.8913	3.4048	3.9030	2.1589	3.4189	1.0939	2.1694	4.9954	2.5002	4.3266		2.5017
H12	5.6433	3.8856	3.4246	3.4246	2.1682	2.1682	1.0935	4.3340	4.3340	2.5017	2.5017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.328	Cl1	C2	C4	119.328
C2	C3	C5	118.951	C2	C3	H8	119.999
C2	C4	C6	118.951	C2	C4	H9	119.999
C3	C2	C4	121.343	C3	C5	C7	120.514
C3	C5	H10	119.264	C4	C6	C7	120.514
C4	C6	H11	119.264	C5	C3	H8	121.050
C5	C7	C6	119.727	C5	C7	H12	120.136
C6	C4	H9	121.050	C6	C7	H12	120.136
C7	C5	H10	120.222	C7	C6	H11	120.222

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: PBEPBE/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	Cl	-0.003
2	C	-0.120
3	C	-0.075
4	C	-0.075
5	C	-0.097
6	C	-0.097
7	C	-0.094
8	H	0.120
9	H	0.120
10	H	0.108
11	H	0.108
12	H	0.104

<r²>	253.935
(<r²>)^1/2	15.935

All results from a given calculation for C6H5Cl (chlorobenzene)

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

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)