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	-637.534705
Energy at 298.15K	-637.539658
HF Energy	-636.975611
Nuclear repulsion energy	157.125674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	2991	13.51
2	A'	3137	2958	17.93
3	A'	1589	1499	0.53
4	A'	1556	1468	5.73
5	A'	1475	1391	4.92
6	A'	1341	1265	15.94
7	A'	1122	1058	16.93
8	A'	1099	1036	80.81
9	A'	827	780	40.54
10	A'	393	371	2.33
11	A'	249	235	12.28
12	A"	3245	3060	8.33
13	A"	3202	3020	18.70
14	A"	1343	1266	0.02
15	A"	1257	1185	0.88
16	A"	1120	1056	3.15
17	A"	823	776	0.57
18	A"	142	134	9.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.605	0.000
C2	0.984	-0.546	0.000
Cl3	-1.665	-0.029	0.000
F4	2.267	0.004	0.000
H5	0.135	1.221	0.889
H6	0.135	1.221	-0.889
H7	0.866	-1.166	0.893
H8	0.866	-1.166	-0.893

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5140	1.7816	2.3453	1.0899	1.0899	2.1636	2.1636
C2	1.5140		2.6988	1.3960	2.1523	2.1523	1.0929	1.0929
Cl3	1.7816	2.6988		3.9322	2.3646	2.3646	2.9145	2.9145
F4	2.3453	1.3960	3.9322		2.6111	2.6111	2.0314	2.0314
H5	1.0899	2.1523	2.3646	2.6111		1.7784	2.4958	3.0665
H6	1.0899	2.1523	2.3646	2.6111	1.7784		3.0665	2.4958
H7	2.1636	1.0929	2.9145	2.0314	2.4958	3.0665		1.7850
H8	2.1636	1.0929	2.9145	2.0314	3.0665	2.4958	1.7850

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

using model chemistry: MP2/6-31G*

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	107.331	C1	C2	H7	111.159
C1	C2	H8	111.159	C2	C1	Cl3	109.679
C2	C1	H5	110.434	C2	C1	H6	110.434
Cl3	C1	H5	108.450	Cl3	C1	H6	108.450
F4	C2	H7	108.803	F4	C2	H8	108.803
H5	C1	H6	109.343	H7	C2	H8	109.506

	hartrees
Energy at 0K	-637.533924
Energy at 298.15K	-637.538989
HF Energy	-636.974326
Nuclear repulsion energy	161.543556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3045	5.67
2	A	3188	3007	22.71
3	A	3156	2976	12.35
4	A	3116	2939	25.80
5	A	1572	1483	1.22
6	A	1532	1444	9.55
7	A	1475	1391	17.51
8	A	1399	1320	27.94
9	A	1312	1237	0.73
10	A	1263	1191	1.27
11	A	1150	1085	39.20
12	A	1113	1050	33.70
13	A	1019	960	5.13
14	A	890	840	8.44
15	A	732	690	24.58
16	A	478	451	12.72
17	A	295	278	0.90
18	A	143	135	2.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.091	0.849	-0.295
C2	1.200	0.423	0.358
Cl3	-1.415	-0.285	0.066
F4	1.636	-0.774	-0.201
H5	-0.386	1.837	0.066
H6	0.033	0.882	-1.378
H7	1.966	1.186	0.180
H8	1.071	0.277	1.434

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5085	1.7806	2.3722	1.0921	1.0906	2.1378	2.1606
C2	1.5085		2.7251	1.3911	2.1446	2.1418	1.0958	1.0930
Cl3	1.7806	2.7251		3.1022	2.3588	2.3551	3.6890	2.8932
F4	2.3722	1.3911	3.1022		3.3129	2.5880	2.0233	2.0240
H5	1.0921	2.1446	2.3588	3.3129		1.7807	2.4425	2.5354
H6	1.0906	2.1418	2.3551	2.5880	1.7807		2.5010	3.0580
H7	2.1378	1.0958	3.6890	2.0233	2.4425	2.5010		1.7884
H8	2.1606	1.0930	2.8932	2.0240	2.5354	3.0580	1.7884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.728	C1	C2	H7	109.320
C1	C2	H8	111.300	C2	C1	Cl3	111.626
C2	C1	H5	110.081	C2	C1	H6	109.945
Cl3	C1	H5	107.986	Cl3	C1	H6	107.789
F4	C2	H7	108.316	F4	C2	H8	108.537
H5	C1	H6	109.347	H7	C2	H8	109.585

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

using model chemistry: MP2/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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