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	-1150.890225
Energy at 298.15K	-1150.894257
HF Energy	-1150.890225
Nuclear repulsion energy	448.189449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3144	3106	0.00
2	A_g	1571	1552	0.00
3	A_g	1158	1144	0.00
4	A_g	1083	1070	0.00
5	A_g	739	730	0.00
6	A_g	323	319	0.00
7	A_u	938	926	0.00
8	A_u	407	402	0.00
9	B_1g	798	789	0.00
10	B_1u	3129	3091	1.62
11	B_1u	1459	1441	104.21
12	B_1u	1073	1060	99.23
13	B_1u	998	986	45.43
14	B_1u	538	531	34.74
15	B_2g	928	917	0.00
16	B_2g	699	690	0.00
17	B_2g	290	286	0.00
18	B_2u	3143	3105	1.46
19	B_2u	1384	1367	4.96
20	B_2u	1322	1306	0.03
21	B_2u	1090	1076	8.02
22	B_2u	216	213	0.72
23	B_3g	3131	3093	0.00
24	B_3g	1569	1550	0.00
25	B_3g	1270	1255	0.00
26	B_3g	618	611	0.00
27	B_3g	345	340	0.00
28	B_3u	813	803	48.66
29	B_3u	481	475	17.88
30	B_3u	99	98	0.31

Atom	y (Å)	z (Å)
C1	0.000	1.387
C2	0.000	-1.387
C3	1.215	0.698
C4	-1.215	0.698
C5	-1.215	-0.698
C6	1.215	-0.698
Cl7	0.000	3.130
Cl8	0.000	-3.130
H9	2.155	1.248
H10	-2.155	1.248
H11	-2.155	-1.248
H12	2.155	-1.248

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7736	1.3963	1.3963	2.4130	2.4130	1.7436	4.5171	2.1596	2.1596	3.4036	3.4036
C2	2.7736		2.4130	2.4130	1.3963	1.3963	4.5171	1.7436	3.4036	3.4036	2.1596	2.1596
C3	1.3963	2.4130		2.4294	2.8021	1.3963	2.7186	4.0166	1.0891	3.4143	3.8912	2.1611
C4	1.3963	2.4130	2.4294		1.3963	2.8021	2.7186	4.0166	3.4143	1.0891	2.1611	3.8912
C5	2.4130	1.3963	2.8021	1.3963		2.4294	4.0166	2.7186	3.8912	2.1611	1.0891	3.4143
C6	2.4130	1.3963	1.3963	2.8021	2.4294		4.0166	2.7186	2.1611	3.8912	3.4143	1.0891
Cl7	1.7436	4.5171	2.7186	2.7186	4.0166	4.0166		6.2607	2.8617	2.8617	4.8796	4.8796
Cl8	4.5171	1.7436	4.0166	4.0166	2.7186	2.7186	6.2607		4.8796	4.8796	2.8617	2.8617
H9	2.1596	3.4036	1.0891	3.4143	3.8912	2.1611	2.8617	4.8796		4.3102	4.9803	2.4952
H10	2.1596	3.4036	3.4143	1.0891	2.1611	3.8912	2.8617	4.8796	4.3102		2.4952	4.9803
H11	3.4036	2.1596	3.8912	2.1611	1.0891	3.4143	4.8796	2.8617	4.9803	2.4952		4.3102
H12	3.4036	2.1596	2.1611	3.8912	3.4143	1.0891	4.8796	2.8617	2.4952	4.9803	4.3102

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.548	C1	C3	H9	120.156
C1	C4	C5	119.548	C1	C4	H10	120.156
C2	C5	C4	119.548	C2	C5	H11	120.156
C2	C6	C3	119.548	C2	C6	H12	120.156
C3	C1	C4	120.903	C3	C1	Cl7	119.548
C3	C6	H12	120.295	C4	C1	Cl7	119.548
C4	C5	H11	120.295	C5	C2	C6	120.903
C5	C2	Cl8	119.548	C5	C4	H10	120.295
C6	C2	Cl8	119.548	C6	C3	H9	120.295

All results from a given calculation for C₆H₄Cl₂ (1,4-dichlorobenzene)

using model chemistry: PBEPBE/Def2TZVPP

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	0.141
2	C	0.141
3	C	-0.130
4	C	-0.130
5	C	-0.130
6	C	-0.130
7	Cl	-0.103
8	Cl	-0.103
9	H	0.111
10	H	0.111
11	H	0.111
12	H	0.111

<r²>	465.165
(<r²>)^1/2	21.568

All results from a given calculation for C6H4Cl2 (1,4-dichlorobenzene)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,4-dichlorobenzene)