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	-1038.210192
Energy at 298.15K
HF Energy	-1038.210192
Nuclear repulsion energy	288.583937

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	3209	3209	11.92	64.98	0.74	0.85
2	A₁	3085	3085	16.92	298.71	0.00	0.01
3	A₁	1524	1524	5.35	17.85	0.75	0.86
4	A₁	1473	1473	11.73	0.65	0.60	0.75
5	A₁	1222	1222	62.69	2.14	0.12	0.21
6	A₁	945	945	7.26	9.65	0.74	0.85
7	A₁	543	543	19.95	20.41	0.05	0.09
8	A₁	364	364	1.90	4.21	0.39	0.56
9	A₁	247	247	1.77	5.99	0.70	0.82
10	A₂	3183	3183	0.00	10.84	0.75	0.86
11	A₂	1516	1516	0.00	22.14	0.75	0.86
12	A₂	1057	1057	0.00	5.64	0.75	0.86
13	A₂	282	282	0.00	2.42	0.75	0.86
14	A₂	261	261	0.00	0.01	0.75	0.86
15	B₁	3188	3188	28.95	117.35	0.75	0.86
16	B₁	1536	1536	19.78	0.01	0.75	0.86
17	B₁	1181	1181	110.00	1.47	0.75	0.86
18	B₁	646	646	90.39	14.68	0.75	0.86
19	B₁	364	364	3.52	3.95	0.75	0.86
20	B₁	299	299	0.06	0.01	0.75	0.86
21	B₂	3205	3205	10.18	36.59	0.75	0.86
22	B₂	3083	3083	5.94	0.61	0.75	0.86
23	B₂	1509	1509	9.15	0.01	0.75	0.86
24	B₂	1457	1457	29.00	2.03	0.75	0.86
25	B₂	1268	1268	17.31	0.12	0.75	0.86
26	B₂	990	990	0.37	1.04	0.75	0.86
27	B₂	384	384	4.45	3.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.377
Cl2	1.510	0.000	-0.735
Cl3	-1.510	0.000	-0.735
C4	0.000	1.285	1.193
C5	0.000	-1.285	1.193
H6	0.000	2.162	0.543
H7	0.000	-2.162	0.543
H8	-0.891	1.314	1.828
H9	0.891	1.314	1.828
H10	0.891	-1.314	1.828
H11	-0.891	-1.314	1.828

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8751	1.8751	1.5224	1.5224	2.1681	2.1681	2.1507	2.1507	2.1507	2.1507
Cl2	1.8751		3.0202	2.7656	2.7656	2.9302	2.9302	3.7494	2.9454	2.9454	3.7494
Cl3	1.8751	3.0202		2.7656	2.7656	2.9302	2.9302	2.9454	3.7494	3.7494	2.9454
C4	1.5224	2.7656	2.7656		2.5700	1.0915	3.5075	1.0942	1.0942	2.8199	2.8199
C5	1.5224	2.7656	2.7656	2.5700		3.5075	1.0915	2.8199	2.8199	1.0942	1.0942
H6	2.1681	2.9302	2.9302	1.0915	3.5075		4.3234	1.7783	1.7783	3.8113	3.8113
H7	2.1681	2.9302	2.9302	3.5075	1.0915	4.3234		3.8113	3.8113	1.7783	1.7783
H8	2.1507	3.7494	2.9454	1.0942	2.8199	1.7783	3.8113		1.7822	3.1756	2.6283
H9	2.1507	2.9454	3.7494	1.0942	2.8199	1.7783	3.8113	1.7822		2.6283	3.1756
H10	2.1507	2.9454	3.7494	2.8199	1.0942	3.8113	1.7783	3.1756	2.6283		1.7822
H11	2.1507	3.7494	2.9454	2.8199	1.0942	3.8113	1.7783	2.6283	3.1756	1.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.013	C1	C4	H8	109.474
C1	C4	H9	109.474	C1	C5	H7	111.013
C1	C5	H10	109.474	C1	C5	H11	109.474
Cl2	C1	Cl3	107.288	Cl2	C1	C4	108.535
Cl2	C1	C5	108.535	Cl3	C1	C4	108.535
Cl3	C1	C5	108.535	C4	C1	C5	115.144
H6	C4	H8	108.898	H6	C4	H9	108.898
H7	C5	H10	108.898	H7	C5	H11	108.898
H8	C4	H9	109.054	H10	C5	H11	109.054

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

using model chemistry: wB97X-D/SDD

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	-0.262
2	Cl	-0.026
3	Cl	-0.026
4	C	-0.537
5	C	-0.537
6	H	0.253
7	H	0.253
8	H	0.221
9	H	0.221
10	H	0.221
11	H	0.221

<r²>	194.927
(<r²>)^1/2	13.962

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

using model chemistry: wB97X-D/SDD

States and conformations

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