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	-1037.859115
Energy at 298.15K
HF Energy	-1037.859115
Nuclear repulsion energy	295.197941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3196	3046	5.58	75.91	0.73	0.85
2	A₁	3092	2947	9.70	218.14	0.01	0.01
3	A₁	1514	1443	2.55	25.14	0.75	0.86
4	A₁	1446	1378	8.56	3.26	0.33	0.49
5	A₁	1199	1143	40.01	1.12	0.12	0.21
6	A₁	947	903	9.36	7.26	0.75	0.86
7	A₁	576	549	18.70	13.73	0.04	0.08
8	A₁	369	352	0.80	2.28	0.36	0.53
9	A₁	260	248	1.37	4.02	0.65	0.79
10	A₂	3171	3022	0.00	11.78	0.75	0.86
11	A₂	1502	1431	0.00	26.76	0.75	0.86
12	A₂	1037	988	0.00	3.10	0.75	0.86
13	A₂	287	274	0.00	1.09	0.75	0.86
14	A₂	277	264	0.00	0.19	0.75	0.86
15	B₁	3176	3027	15.76	128.98	0.75	0.86
16	B₁	1524	1453	8.00	0.03	0.75	0.86
17	B₁	1155	1101	95.73	0.84	0.75	0.86
18	B₁	675	644	104.69	12.92	0.75	0.86
19	B₁	365	348	3.08	1.39	0.75	0.86
20	B₁	312	297	0.01	0.00	0.75	0.86
21	B₂	3195	3046	3.83	37.80	0.75	0.86
22	B₂	3088	2943	3.67	0.92	0.75	0.86
23	B₂	1498	1428	4.69	0.11	0.75	0.86
24	B₂	1429	1362	19.35	5.72	0.75	0.86
25	B₂	1240	1182	8.29	0.12	0.75	0.86
26	B₂	965	920	0.15	1.90	0.75	0.86
27	B₂	393	375	3.81	1.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.338
Cl2	1.464	0.000	-0.716
Cl3	-1.464	0.000	-0.716
C4	0.000	1.267	1.170
C5	0.000	-1.267	1.170
H6	0.000	2.153	0.531
H7	0.000	-2.153	0.531
H8	-0.891	1.287	1.805
H9	0.891	1.287	1.805
H10	0.891	-1.287	1.805
H11	-0.891	-1.287	1.805

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8043	1.8043	1.5154	1.5154	2.1611	2.1611	2.1447	2.1447	2.1447	2.1447
Cl2	1.8043		2.9282	2.7027	2.7027	2.8865	2.8865	3.6820	2.8875	2.8875	3.6820
Cl3	1.8043	2.9282		2.7027	2.7027	2.8865	2.8865	2.8875	3.6820	3.6820	2.8875
C4	1.5154	2.7027	2.7027		2.5340	1.0920	3.4787	1.0945	1.0945	2.7782	2.7782
C5	1.5154	2.7027	2.7027	2.5340		3.4787	1.0920	2.7782	2.7782	1.0945	1.0945
H6	2.1611	2.8865	2.8865	1.0920	3.4787		4.3051	1.7796	1.7796	3.7743	3.7743
H7	2.1611	2.8865	2.8865	3.4787	1.0920	4.3051		3.7743	3.7743	1.7796	1.7796
H8	2.1447	3.6820	2.8875	1.0945	2.7782	1.7796	3.7743		1.7824	3.1303	2.5733
H9	2.1447	2.8875	3.6820	1.0945	2.7782	1.7796	3.7743	1.7824		2.5733	3.1303
H10	2.1447	2.8875	3.6820	2.7782	1.0945	3.7743	1.7796	3.1303	2.5733		1.7824
H11	2.1447	3.6820	2.8875	2.7782	1.0945	3.7743	1.7796	2.5733	3.1303	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.921	C1	C4	H8	109.468
C1	C4	H9	109.468	C1	C5	H7	110.921
C1	C5	H10	109.468	C1	C5	H11	109.468
Cl2	C1	Cl3	108.480	Cl2	C1	C4	108.698
Cl2	C1	C5	108.698	Cl3	C1	C4	108.698
Cl3	C1	C5	108.698	C4	C1	C5	113.460
H6	C4	H8	108.959	H6	C4	H9	108.959
H7	C5	H10	108.959	H7	C5	H11	108.959
H8	C4	H9	109.034	H10	C5	H11	109.034

All results from a given calculation for CH₃CCl₂CH₃ (Propane, 2,2-dichloro-)

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	-0.241
2	Cl	-0.009
3	Cl	-0.009
4	C	-0.492
5	C	-0.492
6	H	0.217
7	H	0.217
8	H	0.202
9	H	0.202
10	H	0.202
11	H	0.202

<r²>	187.098
(<r²>)^1/2	13.678

All results from a given calculation for CH3CCl2CH3 (Propane, 2,2-dichloro-)

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

States and conformations

All results from a given calculation for CH₃CCl₂CH₃ (Propane, 2,2-dichloro-)