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	no	C2H anti	¹A_g
1	2	yes	C2 gauche	¹A

	hartrees
Energy at 0K	-277.564829
Energy at 298.15K
HF Energy	-276.927832
Nuclear repulsion energy	125.700448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3157	2950	0.00
2	A_g	1588	1484	0.00
3	A_g	1513	1414	0.00
4	A_g	1135	1061	0.00
5	A_g	1111	1038	0.00
6	A_g	469	438	0.00
7	A_u	3242	3029	61.05
8	A_u	1267	1184	3.33
9	A_u	839	784	0.26
10	A_u	142	132	12.50
11	B_g	3219	3008	0.00
12	B_g	1340	1252	0.00
13	B_g	1219	1139	0.00
14	B_u	3162	2954	56.79
15	B_u	1597	1492	2.00
16	B_u	1401	1309	20.22
17	B_u	1122	1049	167.79
18	B_u	278	260	19.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.427	0.623	0.000
C2	-0.427	-0.623	0.000
F3	-0.427	1.723	0.000
F4	0.427	-1.723	0.000
H5	1.055	0.657	0.888
H6	1.055	0.657	-0.888
H7	-1.055	-0.657	0.888
H8	-1.055	-0.657	-0.888

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5098	1.3926	2.3464	1.0880	1.0880	2.1497	2.1497
C2	1.5098		2.3464	1.3926	2.1497	2.1497	1.0880	1.0880
F3	1.3926	2.3464		3.5510	2.0295	2.0295	2.6174	2.6174
F4	2.3464	1.3926	3.5510		2.6174	2.6174	2.0295	2.0295
H5	1.0880	2.1497	2.0295	2.6174		1.7755	2.4855	3.0545
H6	1.0880	2.1497	2.0295	2.6174	1.7755		3.0545	2.4855
H7	2.1497	1.0880	2.6174	2.0295	2.4855	3.0545		1.7755
H8	2.1497	1.0880	2.6174	2.0295	3.0545	2.4855	1.7755

All results from a given calculation for C₂H₄F₂ (1,2-difluoroethane)

using model chemistry: MP2=FULL/6-31G**

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

	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	107.816	C1	C2	H7	110.631
C1	C2	H8	110.631	C2	C1	F3	107.816
C2	C1	H5	110.631	C2	C1	H6	110.631
F3	C1	H5	109.184	F3	C1	H6	109.184
F4	C2	H7	109.184	F4	C2	H8	109.184
H5	C1	H6	109.357	H7	C2	H8	109.357

	hartrees
Energy at 0K	-277.565107
Energy at 298.15K
HF Energy	-276.927193
Nuclear repulsion energy	128.065871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	2998	17.20
2	A	3145	2939	38.05
3	A	1567	1464	0.24
4	A	1501	1403	20.58
5	A	1339	1251	0.83
6	A	1179	1102	0.07
7	A	1164	1088	71.07
8	A	915	855	25.35
9	A	330	309	0.35
10	A	152	142	3.23
11	B	3220	3009	45.86
12	B	3136	2930	14.36
13	B	1564	1462	4.74
14	B	1462	1366	15.30
15	B	1294	1209	4.11
16	B	1132	1058	33.05
17	B	938	876	34.44
18	B	508	475	16.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.263	0.702	0.523
C2	-0.263	-0.702	0.523
F3	-0.263	1.400	-0.558
F4	0.263	-1.400	-0.558
H5	-0.028	1.209	1.444
H6	1.349	0.697	0.439
H7	0.028	-1.209	1.444
H8	-1.349	-0.697	0.439

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4999	1.3899	2.3640	1.0907	1.0888	2.1348	2.1363
C2	1.4999		2.3640	1.3899	2.1348	2.1363	1.0907	1.0888
F3	1.3899	2.3640		2.8494	2.0242	2.0211	3.3016	2.5635
F4	2.3640	1.3899	2.8494		3.3016	2.5635	2.0242	2.0211
H5	1.0907	2.1348	2.0242	3.3016		1.7794	2.4195	2.5278
H6	1.0888	2.1363	2.0211	2.5635	1.7794		2.5278	3.0365
H7	2.1348	1.0907	3.3016	2.0242	2.4195	2.5278		1.7794
H8	2.1363	1.0888	2.5635	2.0211	2.5278	3.0365	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.719	C1	C2	H7	109.990
C1	C2	H8	110.217	C2	C1	F3	109.719
C2	C1	H5	109.990	C2	C1	H6	110.217
F3	C1	H5	108.774	F3	C1	H6	108.643
F4	C2	H7	108.774	F4	C2	H8	108.643
H5	C1	H6	109.466	H7	C2	H8	109.466

All results from a given calculation for C2H4F2 (1,2-difluoroethane)

using model chemistry: MP2=FULL/6-31G**

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

All results from a given calculation for C₂H₄F₂ (1,2-difluoroethane)