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	-277.575660
Energy at 298.15K
HF Energy	-276.919967
Nuclear repulsion energy	125.181359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3084	2965
2	A_g	1570	1510
3	A_g	1492	1435
4	A_g	1122	1079
5	A_g	1086	1044
6	A_g	463	445
7	A_u	3158	3036
8	A_u	1248	1200
9	A_u	829	797
10	A_u	139	134
11	B_g	3135	3014
12	B_g	1320	1269
13	B_g	1205	1158
14	B_u	3088	2969
15	B_u	1578	1517
16	B_u	1381	1328
17	B_u	1097	1055
18	B_u	275	264

Atom	x (Å)	y (Å)	z (Å)
C1	0.429	0.624	0.000
C2	-0.429	-0.624	0.000
F3	-0.429	1.728	0.000
F4	0.429	-1.728	0.000
H5	1.062	0.661	0.895
H6	1.062	0.661	-0.895
H7	-1.062	-0.661	0.895
H8	-1.062	-0.661	-0.895

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5146	1.3985	2.3517	1.0967	1.0967	2.1625	2.1625
C2	1.5146		2.3517	1.3985	2.1625	2.1625	1.0967	1.0967
F3	1.3985	2.3517		3.5606	2.0400	2.0400	2.6287	2.6287
F4	2.3517	1.3985	3.5606		2.6287	2.6287	2.0400	2.0400
H5	1.0967	2.1625	2.0400	2.6287		1.7905	2.5018	3.0765
H6	1.0967	2.1625	2.0400	2.6287	1.7905		3.0765	2.5018
H7	2.1625	1.0967	2.6287	2.0400	2.5018	3.0765		1.7905
H8	2.1625	1.0967	2.6287	2.0400	3.0765	2.5018	1.7905

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

using model chemistry: MP4=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	107.594	C1	C2	H7	110.799
C1	C2	H8	110.799	C2	C1	F3	107.594
C2	C1	H5	110.799	C2	C1	H6	110.799
F3	C1	H5	109.084	F3	C1	H6	109.084
F4	C2	H7	109.084	F4	C2	H8	109.084
H5	C1	H6	109.430	H7	C2	H8	109.430

	hartrees
Energy at 0K	-277.575918
Energy at 298.15K
HF Energy	-276.919273
Nuclear repulsion energy	127.563581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3126	3006
2	A	3074	2956
3	A	1551	1492
4	A	1479	1422
5	A	1316	1266
6	A	1168	1123
7	A	1141	1097
8	A	903	869
9	A	330	317
10	A	149	144
11	B	3138	3017
12	B	3063	2945
13	B	1549	1489
14	B	1444	1388
15	B	1274	1225
16	B	1112	1069
17	B	927	891
18	B	504	484

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.704	0.525
C2	-0.266	-0.704	0.525
F3	-0.266	1.403	-0.559
F4	0.266	-1.403	-0.559
H5	-0.022	1.221	1.451
H6	1.360	0.698	0.432
H7	0.022	-1.221	1.451
H8	-1.360	-0.698	0.432

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5055	1.3955	2.3693	1.0993	1.0973	2.1502	2.1489
C2	1.5055		2.3693	1.3955	2.1502	2.1489	1.0993	1.0973
F3	1.3955	2.3693		2.8553	2.0334	2.0307	3.3180	2.5673
F4	2.3693	1.3955	2.8553		3.3180	2.5673	2.0334	2.0307
H5	1.0993	2.1502	2.0334	3.3180		1.7949	2.4425	2.5512
H6	1.0973	2.1489	2.0307	2.5673	1.7949		2.5512	3.0566
H7	2.1502	1.0993	3.3180	2.0334	2.4425	2.5512		1.7949
H8	2.1489	1.0973	2.5673	2.0307	2.5512	3.0566	1.7949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.464	C1	C2	H7	110.302
C1	C2	H8	110.315	C2	C1	F3	109.464
C2	C1	H5	110.302	C2	C1	H6	110.315
F3	C1	H5	108.608	F3	C1	H6	108.513
F4	C2	H7	108.608	F4	C2	H8	108.513
H5	C1	H6	109.597	H7	C2	H8	109.597

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

using model chemistry: MP4=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)