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

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

	hartrees
Energy at 0K	-635.076478
Energy at 298.15K
HF Energy	-634.958766
Nuclear repulsion energy	153.123926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3179	5.74
2	A'	3115	3115	16.71
3	A'	1608	1608	1.20
4	A'	1560	1560	6.56
5	A'	1467	1467	2.94
6	A'	1301	1301	15.18
7	A'	1060	1060	50.38
8	A'	1054	1054	7.28
9	A'	698	698	47.76
10	A'	353	353	1.65
11	A'	227	227	15.57
12	A"	3254	3254	3.17
13	A"	3164	3164	22.04
14	A"	1360	1360	0.25
15	A"	1239	1239	0.78
16	A"	1057	1057	1.37
17	A"	830	830	1.86
18	A"	128	128	11.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.643	0.000
C2	1.044	-0.463	0.000
Cl3	-1.712	-0.177	0.000
F4	2.319	0.177	0.000
H5	0.047	1.252	0.897
H6	0.047	1.252	-0.897
H7	0.940	-1.083	0.891
H8	0.940	-1.083	-0.891

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5212	1.8987	2.3651	1.0850	1.0850	2.1585	2.1585
C2	1.5212		2.7712	1.4259	2.1773	2.1773	1.0905	1.0905
Cl3	1.8987	2.7712		4.0464	2.4377	2.4377	2.9412	2.9412
F4	2.3651	1.4259	4.0464		2.6688	2.6688	2.0690	2.0690
H5	1.0850	2.1773	2.4377	2.6688		1.7935	2.5008	3.0739
H6	1.0850	2.1773	2.4377	2.6688	1.7935		3.0739	2.5008
H7	2.1585	1.0905	2.9412	2.0690	2.5008	3.0739		1.7813
H8	2.1585	1.0905	2.9412	2.0690	3.0739	2.5008	1.7813

All results from a given calculation for CH₂FCH₂Cl (Ethane, 1-chloro-2-fluoro-)

using model chemistry: B2PLYP=FULLultrafine/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	106.701	C1	C2	H7	110.392
C1	C2	H8	110.392	C2	C1	Cl3	107.744
C2	C1	H5	112.245	C2	C1	H6	112.245
Cl3	C1	H5	106.348	Cl3	C1	H6	106.348
F4	C2	H7	109.898	F4	C2	H8	109.898
H5	C1	H6	111.479	H7	C2	H8	109.524

	hartrees
Energy at 0K	-635.075784
Energy at 298.15K
HF Energy	-634.958055
Nuclear repulsion energy	157.812029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3246	1.60
2	A	3172	3172	8.07
3	A	3139	3139	17.44
4	A	3072	3072	23.15
5	A	1589	1589	1.84
6	A	1537	1537	9.62
7	A	1476	1476	11.80
8	A	1368	1368	25.87
9	A	1287	1287	2.59
10	A	1245	1245	1.26
11	A	1109	1109	25.16
12	A	1068	1068	20.13
13	A	974	974	6.26
14	A	863	863	2.88
15	A	619	619	29.30
16	A	448	448	15.13
17	A	280	280	1.29
18	A	117	117	2.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	0.910	-0.305
C2	1.235	0.415	0.370
Cl3	-1.456	-0.283	0.065
F4	1.630	-0.819	-0.206
H5	-0.340	1.877	0.077
H6	0.071	0.912	-1.386
H7	2.026	1.158	0.217
H8	1.067	0.286	1.440

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5128	1.8999	2.3961	1.0859	1.0854	2.1303	2.1508
C2	1.5128		2.7973	1.4177	2.1689	2.1644	1.0957	1.0910
Cl3	1.8999	2.7973		3.1449	2.4315	2.4226	3.7715	2.9296
F4	2.3961	1.4177	3.1449		3.3512	2.6121	2.0602	2.0609
H5	1.0859	2.1689	2.4315	3.3512		1.7996	2.4760	2.5234
H6	1.0854	2.1644	2.4226	2.6121	1.7996		2.5393	3.0610
H7	2.1303	1.0957	3.7715	2.0602	2.4760	2.5393		1.7820
H8	2.1508	1.0910	2.9296	2.0609	2.5234	3.0610	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.657	C1	C2	H7	108.445
C1	C2	H8	110.338	C2	C1	Cl3	109.582
C2	C1	H5	112.107	C2	C1	H6	111.774
Cl3	C1	H5	105.799	Cl3	C1	H6	105.194
F4	C2	H7	109.438	F4	C2	H8	109.787
H5	C1	H6	111.951	H7	C2	H8	109.151

All results from a given calculation for CH2FCH2Cl (Ethane, 1-chloro-2-fluoro-)

using model chemistry: B2PLYP=FULLultrafine/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂FCH₂Cl (Ethane, 1-chloro-2-fluoro-)