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	-1145.762727
Energy at 298.15K	-1145.766920
HF Energy	-1145.762727
Nuclear repulsion energy	442.268635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3249	3135	0.00
2	A_g	1599	1543	0.00
3	A_g	1233	1189	0.00
4	A_g	1103	1064	0.00
5	A_g	748	722	0.00
6	A_g	321	310	0.00
7	A_u	1015	980	0.00
8	A_u	438	423	0.00
9	B_1g	855	825	0.00
10	B_1u	3233	3120	0.07
11	B_1u	1531	1477	94.14
12	B_1u	1104	1065	99.65
13	B_1u	1061	1023	81.51
14	B_1u	506	488	43.98
15	B_2g	1013	977	0.00
16	B_2g	747	721	0.00
17	B_2g	299	289	0.00
18	B_2u	3246	3132	0.04
19	B_2u	1433	1383	8.10
20	B_2u	1314	1267	2.69
21	B_2u	1145	1105	4.40
22	B_2u	203	196	1.93
23	B_3g	3234	3121	0.00
24	B_3g	1620	1563	0.00
25	B_3g	1367	1319	0.00
26	B_3g	666	642	0.00
27	B_3g	334	322	0.00
28	B_3u	868	838	73.34
29	B_3u	504	487	27.33
30	B_3u	102	99	1.09

Atom	y (Å)	z (Å)
C1	0.000	1.367
C2	0.000	-1.367
C3	1.216	0.699
C4	-1.216	0.699
C5	-1.216	-0.699
C6	1.216	-0.699
Cl7	0.000	3.196
Cl8	0.000	-3.196
H9	2.146	1.252
H10	-2.146	1.252
H11	-2.146	-1.252
H12	2.146	-1.252

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7348	1.3879	1.3879	2.3977	2.3977	1.8288	4.5636	2.1488	2.1488	3.3859	3.3859
C2	2.7348		2.3977	2.3977	1.3879	1.3879	4.5636	1.8288	3.3859	3.3859	2.1488	2.1488
C3	1.3879	2.3977		2.4326	2.8056	1.3977	2.7778	4.0806	1.0814	3.4072	3.8869	2.1607
C4	1.3879	2.3977	2.4326		1.3977	2.8056	2.7778	4.0806	3.4072	1.0814	2.1607	3.8869
C5	2.3977	1.3879	2.8056	1.3977		2.4326	4.0806	2.7778	3.8869	2.1607	1.0814	3.4072
C6	2.3977	1.3879	1.3977	2.8056	2.4326		4.0806	2.7778	2.1607	3.8869	3.4072	1.0814
Cl7	1.8288	4.5636	2.7778	2.7778	4.0806	4.0806		6.3924	2.8957	2.8957	4.9385	4.9385
Cl8	4.5636	1.8288	4.0806	4.0806	2.7778	2.7778	6.3924		4.9385	4.9385	2.8957	2.8957
H9	2.1488	3.3859	1.0814	3.4072	3.8869	2.1607	2.8957	4.9385		4.2914	4.9683	2.5036
H10	2.1488	3.3859	3.4072	1.0814	2.1607	3.8869	2.8957	4.9385	4.2914		2.5036	4.9683
H11	3.3859	2.1488	3.8869	2.1607	1.0814	3.4072	4.9385	2.8957	4.9683	2.5036		4.2914
H12	3.3859	2.1488	2.1607	3.8869	3.4072	1.0814	4.9385	2.8957	2.5036	4.9683	4.2914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.795	C1	C3	H9	120.455
C1	C4	C5	118.795	C1	C4	H10	120.455
C2	C5	C4	118.795	C2	C5	H11	120.455
C2	C6	C3	118.795	C2	C6	H12	120.455
C3	C1	C4	122.410	C3	C1	Cl7	118.795
C3	C6	H12	120.750	C4	C1	Cl7	118.795
C4	C5	H11	120.750	C5	C2	C6	122.410
C5	C2	Cl8	118.795	C5	C4	H10	120.750
C6	C2	Cl8	118.795	C6	C3	H9	120.750

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

using model chemistry: B3LYP/3-21G

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	-0.269
2	C	-0.269
3	C	-0.147
4	C	-0.147
5	C	-0.147
6	C	-0.147
7	Cl	0.103
8	Cl	0.103
9	H	0.230
10	H	0.230
11	H	0.230
12	H	0.230

<r²>	480.173
(<r²>)^1/2	21.913

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

using model chemistry: B3LYP/3-21G

States and conformations

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